[(Z)-6-chlorohex-1-enyl] hexadecanoate

C22H41ClO2 — CID 15186754

IUPAC[(Z)-6-chlorohex-1-enyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)O/C=C\CCCCCl
InChIInChI=1S/C22H41ClO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-19-22(24)25-21-18-15-14-17-20-23/h18,21H,2-17,19-20H2,1H3/b21-18-
InChIKeyPWGCDHVSQHCRSQ-UZYVYHOESA-N
MW373.02 g/mol
LogP7.93
Rot. Bonds19

About [(Z)-6-chlorohex-1-enyl] hexadecanoate

[(Z)-6-chlorohex-1-enyl] hexadecanoate (PubChem CID 15186754) has the molecular formula C22H41ClO2 and a molecular weight of 373.02 g/mol. Its IUPAC name is [(Z)-6-chlorohex-1-enyl] hexadecanoate.

Molecular Properties

Compound Name[(Z)-6-chlorohex-1-enyl] hexadecanoate
PubChem CID15186754
Molecular FormulaC22H41ClO2
Molecular Weight373.02 g/mol
Exact Mass372.28
IUPAC Name[(Z)-6-chlorohex-1-enyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)O/C=C\CCCCCl
InChIInChI=1S/C22H41ClO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-19-22(24)25-21-18-15-14-17-20-23/h18,21H,2-17,19-20H2,1H3/b21-18-
InChIKeyPWGCDHVSQHCRSQ-UZYVYHOESA-N
XLogP7.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.02
LogP ≤ 57.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(Z)-6-chlorohex-1-enyl] hexadecanoate?
The IUPAC name of [(Z)-6-chlorohex-1-enyl] hexadecanoate (CID 15186754) is [(Z)-6-chlorohex-1-enyl] hexadecanoate.
What is the SMILES notation for [(Z)-6-chlorohex-1-enyl] hexadecanoate?
The canonical SMILES for [(Z)-6-chlorohex-1-enyl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)O/C=C\CCCCCl.
What is the InChIKey of [(Z)-6-chlorohex-1-enyl] hexadecanoate?
The InChIKey is PWGCDHVSQHCRSQ-UZYVYHOESA-N. The full InChI is InChI=1S/C22H41ClO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-19-22(24)25-21-18-15-14-17-20-23/h18,21H,2-17,19-20H2,1H3/b21-18-.
What are the key properties of [(Z)-6-chlorohex-1-enyl] hexadecanoate?
[(Z)-6-chlorohex-1-enyl] hexadecanoate has a molecular weight of 373.02 g/mol, XLogP of 7.93, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-6-chlorohex-1-enyl] hexadecanoate is sourced from PubChem (CID 15186754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).