1-chloro-2-heptan-4-yl-4-methylbenzene

C14H21Cl — CID 134594279

IUPAC1-chloro-2-heptan-4-yl-4-methylbenzene
SMILESCCCC(CCC)c1cc(C)ccc1Cl
InChIInChI=1S/C14H21Cl/c1-4-6-12(7-5-2)13-10-11(3)8-9-14(13)15/h8-10,12H,4-7H2,1-3H3
InChIKeyJLZCZQVCHOCSOW-UHFFFAOYSA-N
MW224.78 g/mol
LogP5.33
Rot. Bonds5

About 1-chloro-2-heptan-4-yl-4-methylbenzene

1-chloro-2-heptan-4-yl-4-methylbenzene (PubChem CID 134594279) has the molecular formula C14H21Cl and a molecular weight of 224.78 g/mol. Its IUPAC name is 1-chloro-2-heptan-4-yl-4-methylbenzene.

Molecular Properties

Compound Name1-chloro-2-heptan-4-yl-4-methylbenzene
PubChem CID134594279
Molecular FormulaC14H21Cl
Molecular Weight224.78 g/mol
Exact Mass224.13
IUPAC Name1-chloro-2-heptan-4-yl-4-methylbenzene
SMILESCCCC(CCC)c1cc(C)ccc1Cl
InChIInChI=1S/C14H21Cl/c1-4-6-12(7-5-2)13-10-11(3)8-9-14(13)15/h8-10,12H,4-7H2,1-3H3
InChIKeyJLZCZQVCHOCSOW-UHFFFAOYSA-N
XLogP5.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500224.78
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1-heptan-4-yl-2,4-dimethylbenzene
CID 142336118
1-(2-chloro-5-methylphenyl)propan-1-ol
CID 83988244
1-(2-chloro-5-methylphenyl)ethanol;ethane
CID 143592290
3-(2,4-dimethylphenyl)-N-methylhexan-1-amine
CID 112507893
2,4-dichloro-1-octan-4-ylbenzene
CID 130458080
1-(2-chloro-5-methylphenyl)-3-sulfanylpropane-1,2-diol
CID 170819408
1-chloro-2-ethylsulfanyl-4-methylbenzene
CID 91876402
1-(2-chloro-4-methylphenyl)-3-methylhexan-1-ol
CID 106859160
(1S)-1-(2-ethyl-5-methylphenyl)butan-1-amine
CID 55296637
azane;2-hexan-3-yl-4-methylbenzenesulfonic acid
CID 87674725
1-(1-chloropentan-2-yl)-3-methylbenzene
CID 79417033
1-(2-chloro-5-methylphenyl)-2,2-difluoro-N-methylethanamine
CID 130690285

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-heptan-4-yl-4-methylbenzene?
The IUPAC name of 1-chloro-2-heptan-4-yl-4-methylbenzene (CID 134594279) is 1-chloro-2-heptan-4-yl-4-methylbenzene.
What is the SMILES notation for 1-chloro-2-heptan-4-yl-4-methylbenzene?
The canonical SMILES for 1-chloro-2-heptan-4-yl-4-methylbenzene is CCCC(CCC)c1cc(C)ccc1Cl.
What is the InChIKey of 1-chloro-2-heptan-4-yl-4-methylbenzene?
The InChIKey is JLZCZQVCHOCSOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21Cl/c1-4-6-12(7-5-2)13-10-11(3)8-9-14(13)15/h8-10,12H,4-7H2,1-3H3.
What are the key properties of 1-chloro-2-heptan-4-yl-4-methylbenzene?
1-chloro-2-heptan-4-yl-4-methylbenzene has a molecular weight of 224.78 g/mol, XLogP of 5.33, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-heptan-4-yl-4-methylbenzene is sourced from PubChem (CID 134594279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).