[(E)-non-5-en-7-ynyl] pentadec-13-ynoate

C24H38O2 — CID 177475657

IUPAC[(E)-non-5-en-7-ynyl] pentadec-13-ynoate
SMILESCC#C/C=C/CCCCOC(=O)CCCCCCCCCCCC#CC
InChIInChI=1S/C24H38O2/c1-3-5-7-9-11-12-13-14-15-16-18-20-22-24(25)26-23-21-19-17-10-8-6-4-2/h8,10H,7,9,11-23H2,1-2H3/b10-8+
InChIKeyCVHBWHIBDLLIPN-CSKARUKUSA-N
MW358.57 g/mol
LogP6.59
Rot. Bonds16

About [(E)-non-5-en-7-ynyl] pentadec-13-ynoate

[(E)-non-5-en-7-ynyl] pentadec-13-ynoate (PubChem CID 177475657) has the molecular formula C24H38O2 and a molecular weight of 358.57 g/mol. Its IUPAC name is [(E)-non-5-en-7-ynyl] pentadec-13-ynoate.

Molecular Properties

Compound Name[(E)-non-5-en-7-ynyl] pentadec-13-ynoate
PubChem CID177475657
Molecular FormulaC24H38O2
Molecular Weight358.57 g/mol
Exact Mass358.29
IUPAC Name[(E)-non-5-en-7-ynyl] pentadec-13-ynoate
SMILESCC#C/C=C/CCCCOC(=O)CCCCCCCCCCCC#CC
InChIInChI=1S/C24H38O2/c1-3-5-7-9-11-12-13-14-15-16-18-20-22-24(25)26-23-21-19-17-10-8-6-4-2/h8,10H,7,9,11-23H2,1-2H3/b10-8+
InChIKeyCVHBWHIBDLLIPN-CSKARUKUSA-N
XLogP6.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.57
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

hex-4-enyl (E)-non-7-enoate
CID 155355569
[(E)-hept-5-enyl] heptacosanoate
CID 102118801
ethyl (17E,21E)-22-bromodocosa-17,21-dien-9,11,19-triynoate
CID 71726777
hexacosyl icos-13-enoate
CID 166097796
octyl (E)-octadec-9-enoate
CID 6044893
pentatriacontyl icos-13-enoate
CID 166097693
tetracosyl (Z)-icos-11-enoate
CID 72710761
[(Z)-octadec-9-enyl] hexatriacontanoate
CID 168953377
pentacosyl icos-13-enoate
CID 166098592
decyl docos-13-enoate
CID 54397897
octyl (E)-octadec-10-enoate
CID 21291230
hexadec-7-enyl tetracosanoate
CID 170849358

Frequently Asked Questions

What is the IUPAC name of [(E)-non-5-en-7-ynyl] pentadec-13-ynoate?
The IUPAC name of [(E)-non-5-en-7-ynyl] pentadec-13-ynoate (CID 177475657) is [(E)-non-5-en-7-ynyl] pentadec-13-ynoate.
What is the SMILES notation for [(E)-non-5-en-7-ynyl] pentadec-13-ynoate?
The canonical SMILES for [(E)-non-5-en-7-ynyl] pentadec-13-ynoate is CC#C/C=C/CCCCOC(=O)CCCCCCCCCCCC#CC.
What is the InChIKey of [(E)-non-5-en-7-ynyl] pentadec-13-ynoate?
The InChIKey is CVHBWHIBDLLIPN-CSKARUKUSA-N. The full InChI is InChI=1S/C24H38O2/c1-3-5-7-9-11-12-13-14-15-16-18-20-22-24(25)26-23-21-19-17-10-8-6-4-2/h8,10H,7,9,11-23H2,1-2H3/b10-8+.
What are the key properties of [(E)-non-5-en-7-ynyl] pentadec-13-ynoate?
[(E)-non-5-en-7-ynyl] pentadec-13-ynoate has a molecular weight of 358.57 g/mol, XLogP of 6.59, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-non-5-en-7-ynyl] pentadec-13-ynoate is sourced from PubChem (CID 177475657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).