heptacosa-10,12-diynoic acid

heptacosa-10,12-diynoic acid

CAS: 67071-94-7

Formula: C27H46O2

SMILES: CCCCCCCCCCCCCCC#CC#CCCCCCCCCC(O)=O

IUPAC: heptacosa-10,12-diynoic acid

InChI: InChI=1S/C27H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27(28)29/h2-14,19-26H2,1H3,(H,28,29)

Composition: C (80.54%), H (11.52%), O (7.95%)

Molar Mass: 402.663

Atom Count: 75

Heavy Atom Count: 29

Properties

Properties

Common Names	N/A
Aromatic Ring Count	0
Asymmetric Atom Count	0
Exact Mass	402.349780721
Formal Charge	0
FSP3	0.81
Hetero Ring Count	0
Hydrogen Bond Acceptor Count	2
Hydrogen Bond Donor Count	1
InChIKey	DWPBEQMBEZDLDV-UHFFFAOYSA-N
Lipinski's Rule of Five
Molar Refractivity	126.42
Topological Polar Surface Area	37.3
Polarizability	48.8
Ring Count	0
Rotatable Bond Count	23

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