octadecyl (E)-hexadec-11-enoate

C34H66O2 — CID 42607326

IUPACoctadecyl (E)-hexadec-11-enoate
SMILESCCCC/C=C/CCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C34H66O2/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-33-36-34(35)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h10,12H,3-9,11,13-33H2,1-2H3/b12-10+
InChIKeyRQYBZUUZOUHUDB-ZRDIBKRKSA-N
MW506.90 g/mol
LogP12.05
Rot. Bonds30

About octadecyl (E)-hexadec-11-enoate

octadecyl (E)-hexadec-11-enoate (PubChem CID 42607326) has the molecular formula C34H66O2 and a molecular weight of 506.90 g/mol. Its IUPAC name is octadecyl (E)-hexadec-11-enoate.

Molecular Properties

Compound Nameoctadecyl (E)-hexadec-11-enoate
PubChem CID42607326
Molecular FormulaC34H66O2
Molecular Weight506.90 g/mol
Exact Mass506.51
IUPAC Nameoctadecyl (E)-hexadec-11-enoate
SMILESCCCC/C=C/CCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C34H66O2/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-33-36-34(35)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h10,12H,3-9,11,13-33H2,1-2H3/b12-10+
InChIKeyRQYBZUUZOUHUDB-ZRDIBKRKSA-N
XLogP12.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds30
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.90
LogP ≤ 512.05
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
hentriacontyl (Z)-tetradec-9-enoate
CID 166098214
tritriacontyl (Z)-tetradec-9-enoate
CID 166098560
octyl (E)-icos-9-enoate
CID 44611210
octadecyl (Z)-hexadec-9-enoate
CID 5365187
pentacosyl icos-13-enoate
CID 166098592
decyl docos-13-enoate
CID 54397897
octyl (E)-octadec-10-enoate
CID 21291230
tetracosyl (Z)-icos-11-enoate
CID 72710761
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 octadecyl (E)-hexadec-11-enoate?
The IUPAC name of octadecyl (E)-hexadec-11-enoate (CID 42607326) is octadecyl (E)-hexadec-11-enoate.
What is the SMILES notation for octadecyl (E)-hexadec-11-enoate?
The canonical SMILES for octadecyl (E)-hexadec-11-enoate is CCCC/C=C/CCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCC.
What is the InChIKey of octadecyl (E)-hexadec-11-enoate?
The InChIKey is RQYBZUUZOUHUDB-ZRDIBKRKSA-N. The full InChI is InChI=1S/C34H66O2/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-33-36-34(35)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h10,12H,3-9,11,13-33H2,1-2H3/b12-10+.
What are the key properties of octadecyl (E)-hexadec-11-enoate?
octadecyl (E)-hexadec-11-enoate has a molecular weight of 506.90 g/mol, XLogP of 12.05, 30 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for octadecyl (E)-hexadec-11-enoate is sourced from PubChem (CID 42607326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).