1-chloro-4-methyldodecane

C13H27Cl — CID 10867757

IUPAC1-chloro-4-methyldodecane
SMILESCCCCCCCCC(C)CCCCl
InChIInChI=1S/C13H27Cl/c1-3-4-5-6-7-8-10-13(2)11-9-12-14/h13H,3-12H2,1-2H3
InChIKeyWBCDTBBTNUNPCO-UHFFFAOYSA-N
MW218.81 g/mol
LogP5.39
Rot. Bonds10

About 1-chloro-4-methyldodecane

1-chloro-4-methyldodecane (PubChem CID 10867757) has the molecular formula C13H27Cl and a molecular weight of 218.81 g/mol. Its IUPAC name is 1-chloro-4-methyldodecane.

Molecular Properties

Compound Name1-chloro-4-methyldodecane
PubChem CID10867757
Molecular FormulaC13H27Cl
Molecular Weight218.81 g/mol
Exact Mass218.18
IUPAC Name1-chloro-4-methyldodecane
SMILESCCCCCCCCC(C)CCCCl
InChIInChI=1S/C13H27Cl/c1-3-4-5-6-7-8-10-13(2)11-9-12-14/h13H,3-12H2,1-2H3
InChIKeyWBCDTBBTNUNPCO-UHFFFAOYSA-N
XLogP5.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500218.81
LogP ≤ 55.39
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-methyldodecane with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-methyldodecane?
The IUPAC name of 1-chloro-4-methyldodecane (CID 10867757) is 1-chloro-4-methyldodecane.
What is the SMILES notation for 1-chloro-4-methyldodecane?
The canonical SMILES for 1-chloro-4-methyldodecane is CCCCCCCCC(C)CCCCl.
What is the InChIKey of 1-chloro-4-methyldodecane?
The InChIKey is WBCDTBBTNUNPCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27Cl/c1-3-4-5-6-7-8-10-13(2)11-9-12-14/h13H,3-12H2,1-2H3.
What are the key properties of 1-chloro-4-methyldodecane?
1-chloro-4-methyldodecane has a molecular weight of 218.81 g/mol, XLogP of 5.39, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-methyldodecane is sourced from PubChem (CID 10867757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).