ethyl (E)-18-chlorooctadec-2-enoate

C20H37ClO2 — CID 135014816

IUPACethyl (E)-18-chlorooctadec-2-enoate
SMILESCCOC(=O)/C=C/CCCCCCCCCCCCCCCCl
InChIInChI=1S/C20H37ClO2/c1-2-23-20(22)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-21/h16,18H,2-15,17,19H2,1H3/b18-16+
InChIKeyOOGQMVKQJSZNFL-FBMGVBCBSA-N
MW344.97 g/mol
LogP6.81
Rot. Bonds17

About ethyl (E)-18-chlorooctadec-2-enoate

ethyl (E)-18-chlorooctadec-2-enoate (PubChem CID 135014816) has the molecular formula C20H37ClO2 and a molecular weight of 344.97 g/mol. Its IUPAC name is ethyl (E)-18-chlorooctadec-2-enoate.

Molecular Properties

Compound Nameethyl (E)-18-chlorooctadec-2-enoate
PubChem CID135014816
Molecular FormulaC20H37ClO2
Molecular Weight344.97 g/mol
Exact Mass344.25
IUPAC Nameethyl (E)-18-chlorooctadec-2-enoate
SMILESCCOC(=O)/C=C/CCCCCCCCCCCCCCCCl
InChIInChI=1S/C20H37ClO2/c1-2-23-20(22)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-21/h16,18H,2-15,17,19H2,1H3/b18-16+
InChIKeyOOGQMVKQJSZNFL-FBMGVBCBSA-N
XLogP6.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.97
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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 (E)-18-chlorooctadec-2-enoate?
The IUPAC name of ethyl (E)-18-chlorooctadec-2-enoate (CID 135014816) is ethyl (E)-18-chlorooctadec-2-enoate.
What is the SMILES notation for ethyl (E)-18-chlorooctadec-2-enoate?
The canonical SMILES for ethyl (E)-18-chlorooctadec-2-enoate is CCOC(=O)/C=C/CCCCCCCCCCCCCCCCl.
What is the InChIKey of ethyl (E)-18-chlorooctadec-2-enoate?
The InChIKey is OOGQMVKQJSZNFL-FBMGVBCBSA-N. The full InChI is InChI=1S/C20H37ClO2/c1-2-23-20(22)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-21/h16,18H,2-15,17,19H2,1H3/b18-16+.
What are the key properties of ethyl (E)-18-chlorooctadec-2-enoate?
ethyl (E)-18-chlorooctadec-2-enoate has a molecular weight of 344.97 g/mol, XLogP of 6.81, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-18-chlorooctadec-2-enoate is sourced from PubChem (CID 135014816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).