9-hexan-2-ylpentadec-7-ene

C21H42 — CID 57270482

IUPAC9-hexan-2-ylpentadec-7-ene
SMILESCCCCCCC=CC(CCCCCC)C(C)CCCC
InChIInChI=1S/C21H42/c1-5-8-11-13-14-16-19-21(18-15-12-9-6-2)20(4)17-10-7-3/h16,19-21H,5-15,17-18H2,1-4H3
InChIKeyATAGAAIGZCHHBN-UHFFFAOYSA-N
MW294.57 g/mol
LogP7.93
Rot. Bonds15

About 9-hexan-2-ylpentadec-7-ene

9-hexan-2-ylpentadec-7-ene (PubChem CID 57270482) has the molecular formula C21H42 and a molecular weight of 294.57 g/mol. Its IUPAC name is 9-hexan-2-ylpentadec-7-ene.

Molecular Properties

Compound Name9-hexan-2-ylpentadec-7-ene
PubChem CID57270482
Molecular FormulaC21H42
Molecular Weight294.57 g/mol
Exact Mass294.33
IUPAC Name9-hexan-2-ylpentadec-7-ene
SMILESCCCCCCC=CC(CCCCCC)C(C)CCCC
InChIInChI=1S/C21H42/c1-5-8-11-13-14-16-19-21(18-15-12-9-6-2)20(4)17-10-7-3/h16,19-21H,5-15,17-18H2,1-4H3
InChIKeyATAGAAIGZCHHBN-UHFFFAOYSA-N
XLogP7.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.57
LogP ≤ 57.93
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

9,10-dioctyloctadeca-7,11-diene
CID 173120989
(E)-5,6-dimethylhexadec-7-ene
CID 173368393
(E)-6-butylhexacos-7-ene
CID 173194372
(E)-10-methylheptadec-8-ene
CID 10923034
(E,11S)-11-methyltricos-9-ene
CID 163215390
5-methylpentadec-6-ene
CID 123440014
5-methyldodec-6-ene
CID 86165480
4,5-dimethylicos-6-ene
CID 72645531
2,11-dimethylhexadec-3-ene
CID 123962533
7-methylhexadec-5-ene
CID 150059561
2-methylhenicos-9-ene
CID 54211724
heptatriaconta-6,28-dien-19-amine
CID 123539967

Frequently Asked Questions

What is the IUPAC name of 9-hexan-2-ylpentadec-7-ene?
The IUPAC name of 9-hexan-2-ylpentadec-7-ene (CID 57270482) is 9-hexan-2-ylpentadec-7-ene.
What is the SMILES notation for 9-hexan-2-ylpentadec-7-ene?
The canonical SMILES for 9-hexan-2-ylpentadec-7-ene is CCCCCCC=CC(CCCCCC)C(C)CCCC.
What is the InChIKey of 9-hexan-2-ylpentadec-7-ene?
The InChIKey is ATAGAAIGZCHHBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42/c1-5-8-11-13-14-16-19-21(18-15-12-9-6-2)20(4)17-10-7-3/h16,19-21H,5-15,17-18H2,1-4H3.
What are the key properties of 9-hexan-2-ylpentadec-7-ene?
9-hexan-2-ylpentadec-7-ene has a molecular weight of 294.57 g/mol, XLogP of 7.93, 15 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9-hexan-2-ylpentadec-7-ene is sourced from PubChem (CID 57270482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).