1-ethyl-2,5-dimethyl-4-(5-methylhexyl)benzene

C17H28 — CID 143814154

IUPAC1-ethyl-2,5-dimethyl-4-(5-methylhexyl)benzene
SMILESCCc1cc(C)c(CCCCC(C)C)cc1C
InChIInChI=1S/C17H28/c1-6-16-11-15(5)17(12-14(16)4)10-8-7-9-13(2)3/h11-13H,6-10H2,1-5H3
InChIKeyJCSHKYQKPLLMTE-UHFFFAOYSA-N
MW232.41 g/mol
LogP5.23
Rot. Bonds6

About 1-ethyl-2,5-dimethyl-4-(5-methylhexyl)benzene

1-ethyl-2,5-dimethyl-4-(5-methylhexyl)benzene (PubChem CID 143814154) has the molecular formula C17H28 and a molecular weight of 232.41 g/mol. Its IUPAC name is 1-ethyl-2,5-dimethyl-4-(5-methylhexyl)benzene.

Molecular Properties

Compound Name1-ethyl-2,5-dimethyl-4-(5-methylhexyl)benzene
PubChem CID143814154
Molecular FormulaC17H28
Molecular Weight232.41 g/mol
Exact Mass232.22
IUPAC Name1-ethyl-2,5-dimethyl-4-(5-methylhexyl)benzene
SMILESCCc1cc(C)c(CCCCC(C)C)cc1C
InChIInChI=1S/C17H28/c1-6-16-11-15(5)17(12-14(16)4)10-8-7-9-13(2)3/h11-13H,6-10H2,1-5H3
InChIKeyJCSHKYQKPLLMTE-UHFFFAOYSA-N
XLogP5.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500232.41
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-ethyl-2,5-dimethyl-4-(5-methylhexyl)benzene 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

1-butyl-5-ethyl-2,4-dimethylbenzene
CID 155667588
bis(4-methylpentyl) 4-ethyl-5-methylbenzene-1,2-dicarboxylate
CID 23502141
3-butyl-4-methylphenol;2-methylhexane
CID 142056802
1-ethyl-2-methyl-5-propan-2-yl-4-propylbenzene
CID 123747776
1-O-ethyl 2-O-(4-methylpentyl) 4-ethyl-5-methylbenzene-1,2-dicarboxylate
CID 69118854
9-[2,5-dimethyl-4-(methylamino)phenyl]-3-hydroxynonan-2-one
CID 166813200
1-O-butyl 2-O-(4-methylpentyl) 4-ethyl-5-methylbenzene-1,2-dicarboxylate
CID 23502390
4-methyl-2-(10-methylundecyl)phenol
CID 19895157
4-ethyl-3-(13-methyltetradecyl)phthalic acid
CID 69475151
4-(13-methyltetradecyl)benzene-1,3-diol
CID 10268006
2-(6-methylheptyl)benzene-1,3,5-triol
CID 22165808
2,6-bis(6-methylheptyl)phenol
CID 14252215

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2,5-dimethyl-4-(5-methylhexyl)benzene?
The IUPAC name of 1-ethyl-2,5-dimethyl-4-(5-methylhexyl)benzene (CID 143814154) is 1-ethyl-2,5-dimethyl-4-(5-methylhexyl)benzene.
What is the SMILES notation for 1-ethyl-2,5-dimethyl-4-(5-methylhexyl)benzene?
The canonical SMILES for 1-ethyl-2,5-dimethyl-4-(5-methylhexyl)benzene is CCc1cc(C)c(CCCCC(C)C)cc1C.
What is the InChIKey of 1-ethyl-2,5-dimethyl-4-(5-methylhexyl)benzene?
The InChIKey is JCSHKYQKPLLMTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28/c1-6-16-11-15(5)17(12-14(16)4)10-8-7-9-13(2)3/h11-13H,6-10H2,1-5H3.
What are the key properties of 1-ethyl-2,5-dimethyl-4-(5-methylhexyl)benzene?
1-ethyl-2,5-dimethyl-4-(5-methylhexyl)benzene has a molecular weight of 232.41 g/mol, XLogP of 5.23, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2,5-dimethyl-4-(5-methylhexyl)benzene is sourced from PubChem (CID 143814154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).