1-chloro-3-methyl-5-(7-methyloctan-4-yl)benzene

C16H25Cl — CID 145355744

IUPAC1-chloro-3-methyl-5-(7-methyloctan-4-yl)benzene
SMILESCCCC(CCC(C)C)c1cc(C)cc(Cl)c1
InChIInChI=1S/C16H25Cl/c1-5-6-14(8-7-12(2)3)15-9-13(4)10-16(17)11-15/h9-12,14H,5-8H2,1-4H3
InChIKeyDDFGJBGXECXYCM-UHFFFAOYSA-N
MW252.83 g/mol
LogP5.97
Rot. Bonds6

About 1-chloro-3-methyl-5-(7-methyloctan-4-yl)benzene

1-chloro-3-methyl-5-(7-methyloctan-4-yl)benzene (PubChem CID 145355744) has the molecular formula C16H25Cl and a molecular weight of 252.83 g/mol. Its IUPAC name is 1-chloro-3-methyl-5-(7-methyloctan-4-yl)benzene.

Molecular Properties

Compound Name1-chloro-3-methyl-5-(7-methyloctan-4-yl)benzene
PubChem CID145355744
Molecular FormulaC16H25Cl
Molecular Weight252.83 g/mol
Exact Mass252.16
IUPAC Name1-chloro-3-methyl-5-(7-methyloctan-4-yl)benzene
SMILESCCCC(CCC(C)C)c1cc(C)cc(Cl)c1
InChIInChI=1S/C16H25Cl/c1-5-6-14(8-7-12(2)3)15-9-13(4)10-16(17)11-15/h9-12,14H,5-8H2,1-4H3
InChIKeyDDFGJBGXECXYCM-UHFFFAOYSA-N
XLogP5.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500252.83
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

3-Chlorobiphenyl
CID 16322
3,3'-Dichlorobiphenyl
CID 16307
1-Chloro-3-ethylbenzene
CID 136426
4-Chlorocumene
CID 17493
4-Chloro-o-xylene
CID 32886
4-Chloropentylbenzene
CID 2757748
p-Cymene, 3-chloro-
CID 20421
1-Chloro-2,3-dimethylbenzene
CID 32884
1-Chloro-2,6-dimethylbenzene
CID 32885
3,5-Dimethylchlorobenzene
CID 32887
Benzene, 1-chloro-2-(1-methylethyl)-
CID 16377
m-Isopropenylchlorobenzene
CID 74382

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-methyl-5-(7-methyloctan-4-yl)benzene?
The IUPAC name of 1-chloro-3-methyl-5-(7-methyloctan-4-yl)benzene (CID 145355744) is 1-chloro-3-methyl-5-(7-methyloctan-4-yl)benzene.
What is the SMILES notation for 1-chloro-3-methyl-5-(7-methyloctan-4-yl)benzene?
The canonical SMILES for 1-chloro-3-methyl-5-(7-methyloctan-4-yl)benzene is CCCC(CCC(C)C)c1cc(C)cc(Cl)c1.
What is the InChIKey of 1-chloro-3-methyl-5-(7-methyloctan-4-yl)benzene?
The InChIKey is DDFGJBGXECXYCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25Cl/c1-5-6-14(8-7-12(2)3)15-9-13(4)10-16(17)11-15/h9-12,14H,5-8H2,1-4H3.
What are the key properties of 1-chloro-3-methyl-5-(7-methyloctan-4-yl)benzene?
1-chloro-3-methyl-5-(7-methyloctan-4-yl)benzene has a molecular weight of 252.83 g/mol, XLogP of 5.97, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-methyl-5-(7-methyloctan-4-yl)benzene is sourced from PubChem (CID 145355744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).