ethyl octadec-8-enoate

C20H38O2 — CID 71350628

IUPACethyl octadec-8-enoate
SMILESCCCCCCCCCC=CCCCCCCC(=O)OCC
InChIInChI=1S/C20H38O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h12-13H,3-11,14-19H2,1-2H3
InChIKeyVSWIUGYJLIZPHM-UHFFFAOYSA-N
MW310.52 g/mol
LogP6.59
Rot. Bonds16

About ethyl octadec-8-enoate

ethyl octadec-8-enoate (PubChem CID 71350628) has the molecular formula C20H38O2 and a molecular weight of 310.52 g/mol. Its IUPAC name is ethyl octadec-8-enoate.

Molecular Properties

Compound Nameethyl octadec-8-enoate
PubChem CID71350628
Molecular FormulaC20H38O2
Molecular Weight310.52 g/mol
Exact Mass310.29
IUPAC Nameethyl octadec-8-enoate
SMILESCCCCCCCCCC=CCCCCCCC(=O)OCC
InChIInChI=1S/C20H38O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h12-13H,3-11,14-19H2,1-2H3
InChIKeyVSWIUGYJLIZPHM-UHFFFAOYSA-N
XLogP6.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.52
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl (Z)-icos-9-enoate
CID 72941815
CID 175771564
CID 175771564
ethyl (11Z)-icosa-11,14-dienoate
CID 77134635
ethyl octadec-9-enoate;octadec-9-enoic acid
CID 173380169
ethyl 18-octadecanoyloxyoctadec-9-enoate
CID 85380657
ethyl (Z)-octadec-9-enoate;(Z)-octadec-9-enoic acid
CID 135354246
ethyl (Z)-octadec-9-enoate;propanoic acid
CID 86601844
ethyl octadeca-9,11-dienoate
CID 71333061
ethyl (6E,9Z,12E)-octadeca-6,9,12-trienoate
CID 124933434
ethyl (E)-tridec-4-enoate
CID 10944557
6-O-[(E)-dec-4-enyl] 1-O-dodecyl hexanedioate
CID 91715844
ethyl undecanoate
CID 12327

Frequently Asked Questions

What is the IUPAC name of ethyl octadec-8-enoate?
The IUPAC name of ethyl octadec-8-enoate (CID 71350628) is ethyl octadec-8-enoate.
What is the SMILES notation for ethyl octadec-8-enoate?
The canonical SMILES for ethyl octadec-8-enoate is CCCCCCCCCC=CCCCCCCC(=O)OCC.
What is the InChIKey of ethyl octadec-8-enoate?
The InChIKey is VSWIUGYJLIZPHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h12-13H,3-11,14-19H2,1-2H3.
What are the key properties of ethyl octadec-8-enoate?
ethyl octadec-8-enoate has a molecular weight of 310.52 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 ethyl octadec-8-enoate is sourced from PubChem (CID 71350628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).