1-(4-chloro-3-methylphenyl)heptan-4-one

C14H19ClO — CID 83937386

IUPAC1-(4-chloro-3-methylphenyl)heptan-4-one
SMILESCCCC(=O)CCCc1ccc(Cl)c(C)c1
InChIInChI=1S/C14H19ClO/c1-3-5-13(16)7-4-6-12-8-9-14(15)11(2)10-12/h8-10H,3-7H2,1-2H3
InChIKeyATNGOIIEGFRYNY-UHFFFAOYSA-N
MW238.76 g/mol
LogP4.34
Rot. Bonds6

About 1-(4-chloro-3-methylphenyl)heptan-4-one

1-(4-chloro-3-methylphenyl)heptan-4-one (PubChem CID 83937386) has the molecular formula C14H19ClO and a molecular weight of 238.76 g/mol. Its IUPAC name is 1-(4-chloro-3-methylphenyl)heptan-4-one.

Molecular Properties

Compound Name1-(4-chloro-3-methylphenyl)heptan-4-one
PubChem CID83937386
Molecular FormulaC14H19ClO
Molecular Weight238.76 g/mol
Exact Mass238.11
IUPAC Name1-(4-chloro-3-methylphenyl)heptan-4-one
SMILESCCCC(=O)CCCc1ccc(Cl)c(C)c1
InChIInChI=1S/C14H19ClO/c1-3-5-13(16)7-4-6-12-8-9-14(15)11(2)10-12/h8-10H,3-7H2,1-2H3
InChIKeyATNGOIIEGFRYNY-UHFFFAOYSA-N
XLogP4.34
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.76
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(4-butylphenyl)heptan-4-one
CID 83921783
1-(2-chloro-4-methylphenyl)heptan-4-one
CID 106870128
1-(5-chloro-2-methoxy-4-methylphenyl)heptan-4-one
CID 83937509
4-(2-bromoethyl)-1-chloro-2-methylbenzene
CID 70098865
1-(3-chloro-4-methylphenyl)pentan-2-one
CID 159318556
1-chloro-4-(2-chloroethyl)-2-methylbenzene
CID 95405218
1-[4-(trifluoromethyl)phenyl]heptan-4-one
CID 64522928
1-(3-methoxyphenyl)heptan-4-one
CID 64502649
1-chloro-2-methyl-4-(3-methylpentyl)benzene
CID 91237561
2-(4-butyl-2-methylphenyl)acetic acid
CID 154171970
5-(3,4-dimethylphenyl)-1-(2-propoxyethoxy)pentan-2-one
CID 126752163
1-(4-propoxyphenyl)heptan-4-one
CID 83932327

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-methylphenyl)heptan-4-one?
The IUPAC name of 1-(4-chloro-3-methylphenyl)heptan-4-one (CID 83937386) is 1-(4-chloro-3-methylphenyl)heptan-4-one.
What is the SMILES notation for 1-(4-chloro-3-methylphenyl)heptan-4-one?
The canonical SMILES for 1-(4-chloro-3-methylphenyl)heptan-4-one is CCCC(=O)CCCc1ccc(Cl)c(C)c1.
What is the InChIKey of 1-(4-chloro-3-methylphenyl)heptan-4-one?
The InChIKey is ATNGOIIEGFRYNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClO/c1-3-5-13(16)7-4-6-12-8-9-14(15)11(2)10-12/h8-10H,3-7H2,1-2H3.
What are the key properties of 1-(4-chloro-3-methylphenyl)heptan-4-one?
1-(4-chloro-3-methylphenyl)heptan-4-one has a molecular weight of 238.76 g/mol, XLogP of 4.34, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-methylphenyl)heptan-4-one is sourced from PubChem (CID 83937386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).