methyl (Z)-12-chlorooctadec-9-enoate

C19H35ClO2 — CID 15168301

IUPACmethyl (Z)-12-chlorooctadec-9-enoate
SMILESCCCCCCC(Cl)C/C=C\CCCCCCCC(=O)OC
InChIInChI=1S/C19H35ClO2/c1-3-4-5-12-15-18(20)16-13-10-8-6-7-9-11-14-17-19(21)22-2/h10,13,18H,3-9,11-12,14-17H2,1-2H3/b13-10-
InChIKeyQAQDUYKUUDWWNG-RAXLEYEMSA-N
MW330.94 g/mol
LogP6.41
Rot. Bonds15

About methyl (Z)-12-chlorooctadec-9-enoate

methyl (Z)-12-chlorooctadec-9-enoate (PubChem CID 15168301) has the molecular formula C19H35ClO2 and a molecular weight of 330.94 g/mol. Its IUPAC name is methyl (Z)-12-chlorooctadec-9-enoate.

Molecular Properties

Compound Namemethyl (Z)-12-chlorooctadec-9-enoate
PubChem CID15168301
Molecular FormulaC19H35ClO2
Molecular Weight330.94 g/mol
Exact Mass330.23
IUPAC Namemethyl (Z)-12-chlorooctadec-9-enoate
SMILESCCCCCCC(Cl)C/C=C\CCCCCCCC(=O)OC
InChIInChI=1S/C19H35ClO2/c1-3-4-5-12-15-18(20)16-13-10-8-6-7-9-11-14-17-19(21)22-2/h10,13,18H,3-9,11-12,14-17H2,1-2H3/b13-10-
InChIKeyQAQDUYKUUDWWNG-RAXLEYEMSA-N
XLogP6.41
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.94
LogP ≤ 56.41
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 methyl (Z)-12-chlorooctadec-9-enoate?
The IUPAC name of methyl (Z)-12-chlorooctadec-9-enoate (CID 15168301) is methyl (Z)-12-chlorooctadec-9-enoate.
What is the SMILES notation for methyl (Z)-12-chlorooctadec-9-enoate?
The canonical SMILES for methyl (Z)-12-chlorooctadec-9-enoate is CCCCCCC(Cl)C/C=C\CCCCCCCC(=O)OC.
What is the InChIKey of methyl (Z)-12-chlorooctadec-9-enoate?
The InChIKey is QAQDUYKUUDWWNG-RAXLEYEMSA-N. The full InChI is InChI=1S/C19H35ClO2/c1-3-4-5-12-15-18(20)16-13-10-8-6-7-9-11-14-17-19(21)22-2/h10,13,18H,3-9,11-12,14-17H2,1-2H3/b13-10-.
What are the key properties of methyl (Z)-12-chlorooctadec-9-enoate?
methyl (Z)-12-chlorooctadec-9-enoate has a molecular weight of 330.94 g/mol, XLogP of 6.41, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-12-chlorooctadec-9-enoate is sourced from PubChem (CID 15168301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).