[(Z)-octadec-9-enyl] 2-chloroacetate

C20H37ClO2 — CID 5356958

IUPAC[(Z)-octadec-9-enyl] 2-chloroacetate
SMILESCCCCCCCC/C=C\CCCCCCCCOC(=O)CCl
InChIInChI=1S/C20H37ClO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-20(22)19-21/h9-10H,2-8,11-19H2,1H3/b10-9-
InChIKeyFAYWMYUBSHLOSO-KTKRTIGZSA-N
MW344.97 g/mol
LogP6.81
Rot. Bonds17

About [(Z)-octadec-9-enyl] 2-chloroacetate

[(Z)-octadec-9-enyl] 2-chloroacetate (PubChem CID 5356958) has the molecular formula C20H37ClO2 and a molecular weight of 344.97 g/mol. Its IUPAC name is [(Z)-octadec-9-enyl] 2-chloroacetate.

Molecular Properties

Compound Name[(Z)-octadec-9-enyl] 2-chloroacetate
PubChem CID5356958
Molecular FormulaC20H37ClO2
Molecular Weight344.97 g/mol
Exact Mass344.25
IUPAC Name[(Z)-octadec-9-enyl] 2-chloroacetate
SMILESCCCCCCCC/C=C\CCCCCCCCOC(=O)CCl
InChIInChI=1S/C20H37ClO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-20(22)19-21/h9-10H,2-8,11-19H2,1H3/b10-9-
InChIKeyFAYWMYUBSHLOSO-KTKRTIGZSA-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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(Z)-octadec-9-enyl] 2-chloroacetate?
The IUPAC name of [(Z)-octadec-9-enyl] 2-chloroacetate (CID 5356958) is [(Z)-octadec-9-enyl] 2-chloroacetate.
What is the SMILES notation for [(Z)-octadec-9-enyl] 2-chloroacetate?
The canonical SMILES for [(Z)-octadec-9-enyl] 2-chloroacetate is CCCCCCCC/C=C\CCCCCCCCOC(=O)CCl.
What is the InChIKey of [(Z)-octadec-9-enyl] 2-chloroacetate?
The InChIKey is FAYWMYUBSHLOSO-KTKRTIGZSA-N. The full InChI is InChI=1S/C20H37ClO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-20(22)19-21/h9-10H,2-8,11-19H2,1H3/b10-9-.
What are the key properties of [(Z)-octadec-9-enyl] 2-chloroacetate?
[(Z)-octadec-9-enyl] 2-chloroacetate 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 [(Z)-octadec-9-enyl] 2-chloroacetate is sourced from PubChem (CID 5356958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).