hentriacontyl (Z)-tetradec-9-enoate

C45H88O2 — CID 166098214

IUPAChentriacontyl (Z)-tetradec-9-enoate
SMILESCCCC/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C45H88O2/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-34-36-38-40-42-44-47-45(46)43-41-39-37-35-33-14-12-10-8-6-4-2/h10,12H,3-9,11,13-44H2,1-2H3/b12-10-
InChIKeyHIQHXVWWHLHMMG-BENRWUELSA-N
MW661.20 g/mol
LogP16.34
Rot. Bonds41

About hentriacontyl (Z)-tetradec-9-enoate

hentriacontyl (Z)-tetradec-9-enoate (PubChem CID 166098214) has the molecular formula C45H88O2 and a molecular weight of 661.20 g/mol. Its IUPAC name is hentriacontyl (Z)-tetradec-9-enoate.

Molecular Properties

Compound Namehentriacontyl (Z)-tetradec-9-enoate
PubChem CID166098214
Molecular FormulaC45H88O2
Molecular Weight661.20 g/mol
Exact Mass660.68
IUPAC Namehentriacontyl (Z)-tetradec-9-enoate
SMILESCCCC/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C45H88O2/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-34-36-38-40-42-44-47-45(46)43-41-39-37-35-33-14-12-10-8-6-4-2/h10,12H,3-9,11,13-44H2,1-2H3/b12-10-
InChIKeyHIQHXVWWHLHMMG-BENRWUELSA-N
XLogP16.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds41
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.20
LogP ≤ 516.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

[(E)-octadec-9-enyl] (Z)-tetradec-9-enoate
CID 91750325
tritriacontyl (Z)-tetradec-9-enoate
CID 166098560
octadecyl (E)-hexadec-11-enoate
CID 42607326
octyl (E)-icos-9-enoate
CID 44611210
octadecyl (Z)-hexadec-9-enoate
CID 5365187
[(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
tetradecyl hexadec-9-enoate
CID 537017
tetradecyl (Z)-docos-13-enoate
CID 57485367

Frequently Asked Questions

What is the IUPAC name of hentriacontyl (Z)-tetradec-9-enoate?
The IUPAC name of hentriacontyl (Z)-tetradec-9-enoate (CID 166098214) is hentriacontyl (Z)-tetradec-9-enoate.
What is the SMILES notation for hentriacontyl (Z)-tetradec-9-enoate?
The canonical SMILES for hentriacontyl (Z)-tetradec-9-enoate is CCCC/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of hentriacontyl (Z)-tetradec-9-enoate?
The InChIKey is HIQHXVWWHLHMMG-BENRWUELSA-N. The full InChI is InChI=1S/C45H88O2/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-34-36-38-40-42-44-47-45(46)43-41-39-37-35-33-14-12-10-8-6-4-2/h10,12H,3-9,11,13-44H2,1-2H3/b12-10-.
What are the key properties of hentriacontyl (Z)-tetradec-9-enoate?
hentriacontyl (Z)-tetradec-9-enoate has a molecular weight of 661.20 g/mol, XLogP of 16.34, 41 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hentriacontyl (Z)-tetradec-9-enoate is sourced from PubChem (CID 166098214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).