1-(2-chlorododecan-2-yl)-2-methylbenzene

C19H31Cl — CID 140998406

IUPAC1-(2-chlorododecan-2-yl)-2-methylbenzene
SMILESCCCCCCCCCCC(C)(Cl)c1ccccc1C
InChIInChI=1S/C19H31Cl/c1-4-5-6-7-8-9-10-13-16-19(3,20)18-15-12-11-14-17(18)2/h11-12,14-15H,4-10,13,16H2,1-3H3
InChIKeyBNZNGBKNCJPGJP-UHFFFAOYSA-N
MW294.91 g/mol
LogP6.98
Rot. Bonds10

About 1-(2-chlorododecan-2-yl)-2-methylbenzene

1-(2-chlorododecan-2-yl)-2-methylbenzene (PubChem CID 140998406) has the molecular formula C19H31Cl and a molecular weight of 294.91 g/mol. Its IUPAC name is 1-(2-chlorododecan-2-yl)-2-methylbenzene.

Molecular Properties

Compound Name1-(2-chlorododecan-2-yl)-2-methylbenzene
PubChem CID140998406
Molecular FormulaC19H31Cl
Molecular Weight294.91 g/mol
Exact Mass294.21
IUPAC Name1-(2-chlorododecan-2-yl)-2-methylbenzene
SMILESCCCCCCCCCCC(C)(Cl)c1ccccc1C
InChIInChI=1S/C19H31Cl/c1-4-5-6-7-8-9-10-13-16-19(3,20)18-15-12-11-14-17(18)2/h11-12,14-15H,4-10,13,16H2,1-3H3
InChIKeyBNZNGBKNCJPGJP-UHFFFAOYSA-N
XLogP6.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.91
LogP ≤ 56.98
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-(2-chlorododecan-2-yl)-2-methylbenzene 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-methyl-2-(2-methylnonan-2-yl)benzene
CID 173398829
1-(2-chlorotetradecan-2-yl)-3-dodecyl-2-methylbenzene
CID 175067519
1-(5-butyldecan-5-yl)-2-methylbenzene
CID 173021095
1-methyl-2-(4-propylnonan-4-yl)benzene
CID 173020959
1,2-dimethyl-3-(2-methylheptan-2-yl)benzene
CID 175950206
tetrakis(hexane);tris(1,2-xylene)
CID 173431292
1-methyl-2-[2-[2-(2-methylphenyl)hexan-2-yloxy]hexan-2-yl]benzene
CID 175217008
2-[2-(2-hydroxyphenyl)octan-2-yl]phenol
CID 22402788
2-(2-methyltetradecan-2-yl)aniline
CID 46835335
1-(2-chloropropan-2-yl)-2-dodecylbenzene
CID 22556238
(2-chloro-2-methyl-3-phenylnonadecan-3-yl)benzene
CID 21418823
1-fluoro-2-(2-methyloctan-2-yl)benzene
CID 155122993

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorododecan-2-yl)-2-methylbenzene?
The IUPAC name of 1-(2-chlorododecan-2-yl)-2-methylbenzene (CID 140998406) is 1-(2-chlorododecan-2-yl)-2-methylbenzene.
What is the SMILES notation for 1-(2-chlorododecan-2-yl)-2-methylbenzene?
The canonical SMILES for 1-(2-chlorododecan-2-yl)-2-methylbenzene is CCCCCCCCCCC(C)(Cl)c1ccccc1C.
What is the InChIKey of 1-(2-chlorododecan-2-yl)-2-methylbenzene?
The InChIKey is BNZNGBKNCJPGJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31Cl/c1-4-5-6-7-8-9-10-13-16-19(3,20)18-15-12-11-14-17(18)2/h11-12,14-15H,4-10,13,16H2,1-3H3.
What are the key properties of 1-(2-chlorododecan-2-yl)-2-methylbenzene?
1-(2-chlorododecan-2-yl)-2-methylbenzene has a molecular weight of 294.91 g/mol, XLogP of 6.98, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorododecan-2-yl)-2-methylbenzene is sourced from PubChem (CID 140998406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).