ethyl octadec-2-enoate

C20H38O2 — CID 54003728

IUPACethyl octadec-2-enoate
SMILESCCCCCCCCCCCCCCCC=CC(=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/h18-19H,3-17H2,1-2H3
InChIKeyKNJVPYFJAJRUJF-UHFFFAOYSA-N
MW310.52 g/mol
LogP6.59
Rot. Bonds16

About ethyl octadec-2-enoate

ethyl octadec-2-enoate (PubChem CID 54003728) has the molecular formula C20H38O2 and a molecular weight of 310.52 g/mol. Its IUPAC name is ethyl octadec-2-enoate.

Molecular Properties

Compound Nameethyl octadec-2-enoate
PubChem CID54003728
Molecular FormulaC20H38O2
Molecular Weight310.52 g/mol
Exact Mass310.29
IUPAC Nameethyl octadec-2-enoate
SMILESCCCCCCCCCCCCCCCC=CC(=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/h18-19H,3-17H2,1-2H3
InChIKeyKNJVPYFJAJRUJF-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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl octadec-2-enoate?
The IUPAC name of ethyl octadec-2-enoate (CID 54003728) is ethyl octadec-2-enoate.
What is the SMILES notation for ethyl octadec-2-enoate?
The canonical SMILES for ethyl octadec-2-enoate is CCCCCCCCCCCCCCCC=CC(=O)OCC.
What is the InChIKey of ethyl octadec-2-enoate?
The InChIKey is KNJVPYFJAJRUJF-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/h18-19H,3-17H2,1-2H3.
What are the key properties of ethyl octadec-2-enoate?
ethyl octadec-2-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-2-enoate is sourced from PubChem (CID 54003728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).