1-(3-chloro-4-pentan-3-ylphenyl)propan-2-one

C14H19ClO — CID 115006083

IUPAC1-(3-chloro-4-pentan-3-ylphenyl)propan-2-one
SMILESCCC(CC)c1ccc(CC(C)=O)cc1Cl
InChIInChI=1S/C14H19ClO/c1-4-12(5-2)13-7-6-11(8-10(3)16)9-14(13)15/h6-7,9,12H,4-5,8H2,1-3H3
InChIKeyBUDOBFORHWLTFY-UHFFFAOYSA-N
MW238.76 g/mol
LogP4.38
Rot. Bonds5

About 1-(3-chloro-4-pentan-3-ylphenyl)propan-2-one

1-(3-chloro-4-pentan-3-ylphenyl)propan-2-one (PubChem CID 115006083) has the molecular formula C14H19ClO and a molecular weight of 238.76 g/mol. Its IUPAC name is 1-(3-chloro-4-pentan-3-ylphenyl)propan-2-one.

Molecular Properties

Compound Name1-(3-chloro-4-pentan-3-ylphenyl)propan-2-one
PubChem CID115006083
Molecular FormulaC14H19ClO
Molecular Weight238.76 g/mol
Exact Mass238.11
IUPAC Name1-(3-chloro-4-pentan-3-ylphenyl)propan-2-one
SMILESCCC(CC)c1ccc(CC(C)=O)cc1Cl
InChIInChI=1S/C14H19ClO/c1-4-12(5-2)13-7-6-11(8-10(3)16)9-14(13)15/h6-7,9,12H,4-5,8H2,1-3H3
InChIKeyBUDOBFORHWLTFY-UHFFFAOYSA-N
XLogP4.38
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.76
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-(3-chloro-4-pentan-3-ylphenyl)butanoic acid
CID 117425620
3-(3-chloro-4-pentan-3-ylphenyl)-2,2-dimethylpropanoic acid
CID 117454745
1-(4-chloro-3-propan-2-ylphenyl)propan-2-one
CID 157171758
1-(3-chloro-4-sulfanylphenyl)propan-2-one
CID 118830154
2,4-dichloro-1-pentan-3-ylbenzene
CID 18711414
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CID 82494710
1-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]propan-2-one
CID 117382848
1-(3-chlorophenyl)propan-2-one
CID 2734097
3-amino-1-(3,4-dichlorophenyl)pentan-2-one
CID 116583907
2-[2-ethyl-5-(2-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 134655936
1-[3-bromo-4-(1-fluoroethyl)phenyl]propan-2-one
CID 84709740
1-(4-ethyl-3-methylsulfanylphenyl)propan-2-one
CID 118849286

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-pentan-3-ylphenyl)propan-2-one?
The IUPAC name of 1-(3-chloro-4-pentan-3-ylphenyl)propan-2-one (CID 115006083) is 1-(3-chloro-4-pentan-3-ylphenyl)propan-2-one.
What is the SMILES notation for 1-(3-chloro-4-pentan-3-ylphenyl)propan-2-one?
The canonical SMILES for 1-(3-chloro-4-pentan-3-ylphenyl)propan-2-one is CCC(CC)c1ccc(CC(C)=O)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-pentan-3-ylphenyl)propan-2-one?
The InChIKey is BUDOBFORHWLTFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClO/c1-4-12(5-2)13-7-6-11(8-10(3)16)9-14(13)15/h6-7,9,12H,4-5,8H2,1-3H3.
What are the key properties of 1-(3-chloro-4-pentan-3-ylphenyl)propan-2-one?
1-(3-chloro-4-pentan-3-ylphenyl)propan-2-one has a molecular weight of 238.76 g/mol, XLogP of 4.38, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-pentan-3-ylphenyl)propan-2-one is sourced from PubChem (CID 115006083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).