2-chlorooctadecanoyl chloride

C18H34Cl2O — CID 20512617

IUPAC2-chlorooctadecanoyl chloride
SMILESCCCCCCCCCCCCCCCCC(Cl)C(=O)Cl
InChIInChI=1S/C18H34Cl2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21/h17H,2-16H2,1H3
InChIKeyVXCNYMHIDFXZKF-UHFFFAOYSA-N
MW337.38 g/mol
LogP7.23
Rot. Bonds16

About 2-chlorooctadecanoyl chloride

2-chlorooctadecanoyl chloride (PubChem CID 20512617) has the molecular formula C18H34Cl2O and a molecular weight of 337.38 g/mol. Its IUPAC name is 2-chlorooctadecanoyl chloride.

Molecular Properties

Compound Name2-chlorooctadecanoyl chloride
PubChem CID20512617
Molecular FormulaC18H34Cl2O
Molecular Weight337.38 g/mol
Exact Mass336.20
IUPAC Name2-chlorooctadecanoyl chloride
SMILESCCCCCCCCCCCCCCCCC(Cl)C(=O)Cl
InChIInChI=1S/C18H34Cl2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21/h17H,2-16H2,1H3
InChIKeyVXCNYMHIDFXZKF-UHFFFAOYSA-N
XLogP7.23
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.38
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 2-chlorooctadecanoyl chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-hexylundecanoyl chloride
CID 143261788
9-chlorooctadecan-8-one
CID 54543005
2-methyldecanoyl chloride
CID 19022279
(2S)-2-methyloctadecanoyl chloride
CID 88703138
2-butyloctanoyl chloride
CID 22341435
2-chloro-N-methylheptanamide
CID 62224207
2,4-dichlorononan-3-one
CID 91753635
(2S)-2-bromohexadecanoyl chloride
CID 129383045
2,3-dichloronon-1-ene-1,1-diol
CID 118275967
3-chloro-1,1,1-trifluorohexadecan-2-one
CID 18325945
chloromethyl 2-chlorodecanoate
CID 543259
2-nonan-2-ylpropanedioyl dichloride
CID 22468236

Frequently Asked Questions

What is the IUPAC name of 2-chlorooctadecanoyl chloride?
The IUPAC name of 2-chlorooctadecanoyl chloride (CID 20512617) is 2-chlorooctadecanoyl chloride.
What is the SMILES notation for 2-chlorooctadecanoyl chloride?
The canonical SMILES for 2-chlorooctadecanoyl chloride is CCCCCCCCCCCCCCCCC(Cl)C(=O)Cl.
What is the InChIKey of 2-chlorooctadecanoyl chloride?
The InChIKey is VXCNYMHIDFXZKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34Cl2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21/h17H,2-16H2,1H3.
What are the key properties of 2-chlorooctadecanoyl chloride?
2-chlorooctadecanoyl chloride has a molecular weight of 337.38 g/mol, XLogP of 7.23, 16 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chlorooctadecanoyl chloride is sourced from PubChem (CID 20512617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).