1,2-dichloro-4-heptan-3-ylbenzene

C13H18Cl2 — CID 175611327

IUPAC1,2-dichloro-4-heptan-3-ylbenzene
SMILESCCCCC(CC)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H18Cl2/c1-3-5-6-10(4-2)11-7-8-12(14)13(15)9-11/h7-10H,3-6H2,1-2H3
InChIKeyGPJBIBROLHTXDB-UHFFFAOYSA-N
MW245.19 g/mol
LogP5.68
Rot. Bonds5

About 1,2-dichloro-4-heptan-3-ylbenzene

1,2-dichloro-4-heptan-3-ylbenzene (PubChem CID 175611327) has the molecular formula C13H18Cl2 and a molecular weight of 245.19 g/mol. Its IUPAC name is 1,2-dichloro-4-heptan-3-ylbenzene.

Molecular Properties

Compound Name1,2-dichloro-4-heptan-3-ylbenzene
PubChem CID175611327
Molecular FormulaC13H18Cl2
Molecular Weight245.19 g/mol
Exact Mass244.08
IUPAC Name1,2-dichloro-4-heptan-3-ylbenzene
SMILESCCCCC(CC)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H18Cl2/c1-3-5-6-10(4-2)11-7-8-12(14)13(15)9-11/h7-10H,3-6H2,1-2H3
InChIKeyGPJBIBROLHTXDB-UHFFFAOYSA-N
XLogP5.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500245.19
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1-heptan-3-yl-4-propan-2-ylbenzene
CID 58413560
2-(3,4-dichlorophenyl)-N-methylbutan-1-amine
CID 23202154
1-(3,4-dichlorophenyl)-2-ethyl-N-methylhexan-1-amine
CID 43486466
1,2-dichloro-4-(2-methylheptan-4-yl)benzene
CID 67949273
2-(3,4-dichlorophenyl)hexanoic acid
CID 18626644
4-butan-2-yl-1,2-dichlorobenzene
CID 22095706
4-[(2R)-butan-2-yl]-1,2-dichlorobenzene
CID 118120399
5-[(3S)-heptan-3-yl]-1,3-benzodioxole
CID 142262614
2-[2-(3,4-dichlorophenyl)butyl]-3-ethyloxirane
CID 83931298
4-[2-bromo-1-(2-ethylhexoxy)ethyl]-1,2-dichlorobenzene
CID 30565
heptan-3-ylbenzene;methane
CID 159006232
5-heptan-3-yl-2-methyl-1,3-benzothiazole
CID 144683993

Frequently Asked Questions

What is the IUPAC name of 1,2-dichloro-4-heptan-3-ylbenzene?
The IUPAC name of 1,2-dichloro-4-heptan-3-ylbenzene (CID 175611327) is 1,2-dichloro-4-heptan-3-ylbenzene.
What is the SMILES notation for 1,2-dichloro-4-heptan-3-ylbenzene?
The canonical SMILES for 1,2-dichloro-4-heptan-3-ylbenzene is CCCCC(CC)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1,2-dichloro-4-heptan-3-ylbenzene?
The InChIKey is GPJBIBROLHTXDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Cl2/c1-3-5-6-10(4-2)11-7-8-12(14)13(15)9-11/h7-10H,3-6H2,1-2H3.
What are the key properties of 1,2-dichloro-4-heptan-3-ylbenzene?
1,2-dichloro-4-heptan-3-ylbenzene has a molecular weight of 245.19 g/mol, XLogP of 5.68, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dichloro-4-heptan-3-ylbenzene is sourced from PubChem (CID 175611327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).