[(Z)-docos-13-enyl] 2-chloroacetate

C24H45ClO2 — CID 86592452

IUPAC[(Z)-docos-13-enyl] 2-chloroacetate
SMILESCCCCCCCC/C=C\CCCCCCCCCCCCOC(=O)CCl
InChIInChI=1S/C24H45ClO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-24(26)23-25/h9-10H,2-8,11-23H2,1H3/b10-9-
InChIKeySNPIXHALJNCKOI-KTKRTIGZSA-N
MW401.08 g/mol
LogP8.37
Rot. Bonds21

About [(Z)-docos-13-enyl] 2-chloroacetate

[(Z)-docos-13-enyl] 2-chloroacetate (PubChem CID 86592452) has the molecular formula C24H45ClO2 and a molecular weight of 401.08 g/mol. Its IUPAC name is [(Z)-docos-13-enyl] 2-chloroacetate.

Molecular Properties

Compound Name[(Z)-docos-13-enyl] 2-chloroacetate
PubChem CID86592452
Molecular FormulaC24H45ClO2
Molecular Weight401.08 g/mol
Exact Mass400.31
IUPAC Name[(Z)-docos-13-enyl] 2-chloroacetate
SMILESCCCCCCCC/C=C\CCCCCCCCCCCCOC(=O)CCl
InChIInChI=1S/C24H45ClO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-24(26)23-25/h9-10H,2-8,11-23H2,1H3/b10-9-
InChIKeySNPIXHALJNCKOI-KTKRTIGZSA-N
XLogP8.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.08
LogP ≤ 58.37
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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(Z)-docos-13-enyl] 2-chloroacetate?
The IUPAC name of [(Z)-docos-13-enyl] 2-chloroacetate (CID 86592452) is [(Z)-docos-13-enyl] 2-chloroacetate.
What is the SMILES notation for [(Z)-docos-13-enyl] 2-chloroacetate?
The canonical SMILES for [(Z)-docos-13-enyl] 2-chloroacetate is CCCCCCCC/C=C\CCCCCCCCCCCCOC(=O)CCl.
What is the InChIKey of [(Z)-docos-13-enyl] 2-chloroacetate?
The InChIKey is SNPIXHALJNCKOI-KTKRTIGZSA-N. The full InChI is InChI=1S/C24H45ClO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-24(26)23-25/h9-10H,2-8,11-23H2,1H3/b10-9-.
What are the key properties of [(Z)-docos-13-enyl] 2-chloroacetate?
[(Z)-docos-13-enyl] 2-chloroacetate has a molecular weight of 401.08 g/mol, XLogP of 8.37, 21 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-docos-13-enyl] 2-chloroacetate is sourced from PubChem (CID 86592452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).