1-chloro-4-methylhexadecane

C17H35Cl — CID 88652760

IUPAC1-chloro-4-methylhexadecane
SMILESCCCCCCCCCCCCC(C)CCCCl
InChIInChI=1S/C17H35Cl/c1-3-4-5-6-7-8-9-10-11-12-14-17(2)15-13-16-18/h17H,3-16H2,1-2H3
InChIKeyXKVUVMOXJBMIPP-UHFFFAOYSA-N
MW274.92 g/mol
LogP6.95
Rot. Bonds14

About 1-chloro-4-methylhexadecane

1-chloro-4-methylhexadecane (PubChem CID 88652760) has the molecular formula C17H35Cl and a molecular weight of 274.92 g/mol. Its IUPAC name is 1-chloro-4-methylhexadecane.

Molecular Properties

Compound Name1-chloro-4-methylhexadecane
PubChem CID88652760
Molecular FormulaC17H35Cl
Molecular Weight274.92 g/mol
Exact Mass274.24
IUPAC Name1-chloro-4-methylhexadecane
SMILESCCCCCCCCCCCCC(C)CCCCl
InChIInChI=1S/C17H35Cl/c1-3-4-5-6-7-8-9-10-11-12-14-17(2)15-13-16-18/h17H,3-16H2,1-2H3
InChIKeyXKVUVMOXJBMIPP-UHFFFAOYSA-N
XLogP6.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds14
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500274.92
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-chloro-4-methylhexadecane 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

6-methyloctacosane
CID 22223942
27-methyltripentacontane
CID 91450521
8,13-dimethyloctacosane
CID 71323274
6-methylheptacosane
CID 22223776
15-methylhexatriacontane
CID 86002594
10,16-dimethyldotriacontane
CID 91748795
15-methyldotriacontane
CID 54168480
20-methyltetracontane
CID 20659070
8-methyloctacosane
CID 22224109
13,19-dimethylhentriacontane
CID 86136051
(6S)-6-methylnonadecane
CID 170848379
13,23-dimethylhexatriacontane
CID 6430392

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-methylhexadecane?
The IUPAC name of 1-chloro-4-methylhexadecane (CID 88652760) is 1-chloro-4-methylhexadecane.
What is the SMILES notation for 1-chloro-4-methylhexadecane?
The canonical SMILES for 1-chloro-4-methylhexadecane is CCCCCCCCCCCCC(C)CCCCl.
What is the InChIKey of 1-chloro-4-methylhexadecane?
The InChIKey is XKVUVMOXJBMIPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35Cl/c1-3-4-5-6-7-8-9-10-11-12-14-17(2)15-13-16-18/h17H,3-16H2,1-2H3.
What are the key properties of 1-chloro-4-methylhexadecane?
1-chloro-4-methylhexadecane has a molecular weight of 274.92 g/mol, XLogP of 6.95, 14 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-methylhexadecane is sourced from PubChem (CID 88652760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).