4-chloro-4,5,5-trimethylhenicosane

C24H49Cl — CID 166725540

IUPAC4-chloro-4,5,5-trimethylhenicosane
SMILESCCCCCCCCCCCCCCCCC(C)(C)C(C)(Cl)CCC
InChIInChI=1S/C24H49Cl/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-22-23(3,4)24(5,25)21-7-2/h6-22H2,1-5H3
InChIKeyUBYZHZKDFFDLMZ-UHFFFAOYSA-N
MW373.11 g/mol
LogP9.68
Rot. Bonds18

About 4-chloro-4,5,5-trimethylhenicosane

4-chloro-4,5,5-trimethylhenicosane (PubChem CID 166725540) has the molecular formula C24H49Cl and a molecular weight of 373.11 g/mol. Its IUPAC name is 4-chloro-4,5,5-trimethylhenicosane.

Molecular Properties

Compound Name4-chloro-4,5,5-trimethylhenicosane
PubChem CID166725540
Molecular FormulaC24H49Cl
Molecular Weight373.11 g/mol
Exact Mass372.35
IUPAC Name4-chloro-4,5,5-trimethylhenicosane
SMILESCCCCCCCCCCCCCCCCC(C)(C)C(C)(Cl)CCC
InChIInChI=1S/C24H49Cl/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-22-23(3,4)24(5,25)21-7-2/h6-22H2,1-5H3
InChIKeyUBYZHZKDFFDLMZ-UHFFFAOYSA-N
XLogP9.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.11
LogP ≤ 59.68
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 4-chloro-4,5,5-trimethylhenicosane 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

5,5,6,6-tetramethyltridecane
CID 173349107
2-chloro-2-methylheptadecane
CID 19869804
3-chloro-3,4,4-trimethylheptane
CID 54446871
azane;2-chloro-2-methyltridecane
CID 87093642
11-chloro-11-decylpentacosane
CID 19690403
7-chloro-7-hexylheptadecane
CID 141000501
1,1,1-trichlorononane
CID 6420387
11-chloro-11-nonylhenicosane
CID 154304707
2,3,3-trimethylnonan-2-ol
CID 149434403
3-chloro-3-methyloctadecane
CID 158282272
2-chloro-2-methylundecane;ethene
CID 158323150
azane;12-chloro-12-undecyltetracosane
CID 88840214

Frequently Asked Questions

What is the IUPAC name of 4-chloro-4,5,5-trimethylhenicosane?
The IUPAC name of 4-chloro-4,5,5-trimethylhenicosane (CID 166725540) is 4-chloro-4,5,5-trimethylhenicosane.
What is the SMILES notation for 4-chloro-4,5,5-trimethylhenicosane?
The canonical SMILES for 4-chloro-4,5,5-trimethylhenicosane is CCCCCCCCCCCCCCCCC(C)(C)C(C)(Cl)CCC.
What is the InChIKey of 4-chloro-4,5,5-trimethylhenicosane?
The InChIKey is UBYZHZKDFFDLMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H49Cl/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-22-23(3,4)24(5,25)21-7-2/h6-22H2,1-5H3.
What are the key properties of 4-chloro-4,5,5-trimethylhenicosane?
4-chloro-4,5,5-trimethylhenicosane has a molecular weight of 373.11 g/mol, XLogP of 9.68, 18 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-4,5,5-trimethylhenicosane is sourced from PubChem (CID 166725540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).