9-oct-1-en-2-ylheptadecane

C25H50 — CID 134906619

IUPAC9-oct-1-en-2-ylheptadecane
SMILESC=C(CCCCCC)C(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C25H50/c1-5-8-11-14-16-19-22-25(23-20-17-15-12-9-6-2)24(4)21-18-13-10-7-3/h25H,4-23H2,1-3H3
InChIKeyZFUONLBEABKEIK-UHFFFAOYSA-N
MW350.68 g/mol
LogP9.63
Rot. Bonds20

About 9-oct-1-en-2-ylheptadecane

9-oct-1-en-2-ylheptadecane (PubChem CID 134906619) has the molecular formula C25H50 and a molecular weight of 350.68 g/mol. Its IUPAC name is 9-oct-1-en-2-ylheptadecane.

Molecular Properties

Compound Name9-oct-1-en-2-ylheptadecane
PubChem CID134906619
Molecular FormulaC25H50
Molecular Weight350.68 g/mol
Exact Mass350.39
IUPAC Name9-oct-1-en-2-ylheptadecane
SMILESC=C(CCCCCC)C(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C25H50/c1-5-8-11-14-16-19-22-25(23-20-17-15-12-9-6-2)24(4)21-18-13-10-7-3/h25H,4-23H2,1-3H3
InChIKeyZFUONLBEABKEIK-UHFFFAOYSA-N
XLogP9.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds20
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.68
LogP ≤ 59.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

alpha-Camphorene
CID 101750
2,4-Dimethyl-1-heptene
CID 123385
Neophytadiene
CID 10446
(14E,18E)-lycopadiene
CID 13889926
m-Camphorene
CID 5315649
1-Decene, dimer
CID 22833390
1-Heptene, 2,6-dimethyl-
CID 76492
(+-)-N,N-Dimethyl menthyl succinamide
CID 544714
1-Methyl-4-(1-methylethenyl)cyclohexane
CID 14299
3-Ethyl-2-methyl-1-heptene
CID 140588
p-Menth-1(7)-ene
CID 517973
1,8-Nonadiene, 2,7-dimethyl-5-(1-methylethenyl)-
CID 572166

Frequently Asked Questions

What is the IUPAC name of 9-oct-1-en-2-ylheptadecane?
The IUPAC name of 9-oct-1-en-2-ylheptadecane (CID 134906619) is 9-oct-1-en-2-ylheptadecane.
What is the SMILES notation for 9-oct-1-en-2-ylheptadecane?
The canonical SMILES for 9-oct-1-en-2-ylheptadecane is C=C(CCCCCC)C(CCCCCCCC)CCCCCCCC.
What is the InChIKey of 9-oct-1-en-2-ylheptadecane?
The InChIKey is ZFUONLBEABKEIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H50/c1-5-8-11-14-16-19-22-25(23-20-17-15-12-9-6-2)24(4)21-18-13-10-7-3/h25H,4-23H2,1-3H3.
What are the key properties of 9-oct-1-en-2-ylheptadecane?
9-oct-1-en-2-ylheptadecane has a molecular weight of 350.68 g/mol, XLogP of 9.63, 20 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9-oct-1-en-2-ylheptadecane is sourced from PubChem (CID 134906619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).