octyl (E)-octadec-10-enoate

C26H50O2 — CID 21291230

IUPACoctyl (E)-octadec-10-enoate
SMILESCCCCCCC/C=C/CCCCCCCCC(=O)OCCCCCCCC
InChIInChI=1S/C26H50O2/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-24-26(27)28-25-23-21-10-8-6-4-2/h13-14H,3-12,15-25H2,1-2H3/b14-13+
InChIKeyUDOPDFVFAJVTNI-BUHFOSPRSA-N
MW394.68 g/mol
LogP8.93
Rot. Bonds22

About octyl (E)-octadec-10-enoate

octyl (E)-octadec-10-enoate (PubChem CID 21291230) has the molecular formula C26H50O2 and a molecular weight of 394.68 g/mol. Its IUPAC name is octyl (E)-octadec-10-enoate.

Molecular Properties

Compound Nameoctyl (E)-octadec-10-enoate
PubChem CID21291230
Molecular FormulaC26H50O2
Molecular Weight394.68 g/mol
Exact Mass394.38
IUPAC Nameoctyl (E)-octadec-10-enoate
SMILESCCCCCCC/C=C/CCCCCCCCC(=O)OCCCCCCCC
InChIInChI=1S/C26H50O2/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-24-26(27)28-25-23-21-10-8-6-4-2/h13-14H,3-12,15-25H2,1-2H3/b14-13+
InChIKeyUDOPDFVFAJVTNI-BUHFOSPRSA-N
XLogP8.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.68
LogP ≤ 58.93
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

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
hexadec-7-enyl tetracosanoate
CID 170849358
tetradecyl hexadec-9-enoate
CID 537017
tetradecyl (Z)-docos-13-enoate
CID 57485367
octacosyl (Z)-tetracos-15-enoate
CID 168953212
[(E)-hexadec-9-enyl] (E)-hexadec-9-enoate
CID 5364639
4-[(Z)-octadec-9-enoyl]oxybutyl (Z)-octadec-9-enoate
CID 87250658
nonadecyl docos-13-enoate
CID 166097895
tridecyl (E)-octadec-10-enoate
CID 21291241

Frequently Asked Questions

What is the IUPAC name of octyl (E)-octadec-10-enoate?
The IUPAC name of octyl (E)-octadec-10-enoate (CID 21291230) is octyl (E)-octadec-10-enoate.
What is the SMILES notation for octyl (E)-octadec-10-enoate?
The canonical SMILES for octyl (E)-octadec-10-enoate is CCCCCCC/C=C/CCCCCCCCC(=O)OCCCCCCCC.
What is the InChIKey of octyl (E)-octadec-10-enoate?
The InChIKey is UDOPDFVFAJVTNI-BUHFOSPRSA-N. The full InChI is InChI=1S/C26H50O2/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-24-26(27)28-25-23-21-10-8-6-4-2/h13-14H,3-12,15-25H2,1-2H3/b14-13+.
What are the key properties of octyl (E)-octadec-10-enoate?
octyl (E)-octadec-10-enoate has a molecular weight of 394.68 g/mol, XLogP of 8.93, 22 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for octyl (E)-octadec-10-enoate is sourced from PubChem (CID 21291230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).