1-(2-chlorophenyl)-4,4-dimethylhexan-3-one

C14H19ClO — CID 91135576

IUPAC1-(2-chlorophenyl)-4,4-dimethylhexan-3-one
SMILESCCC(C)(C)C(=O)CCc1ccccc1Cl
InChIInChI=1S/C14H19ClO/c1-4-14(2,3)13(16)10-9-11-7-5-6-8-12(11)15/h5-8H,4,9-10H2,1-3H3
InChIKeyUKALMQHUTPUFEZ-UHFFFAOYSA-N
MW238.76 g/mol
LogP4.28
Rot. Bonds5

About 1-(2-chlorophenyl)-4,4-dimethylhexan-3-one

1-(2-chlorophenyl)-4,4-dimethylhexan-3-one (PubChem CID 91135576) has the molecular formula C14H19ClO and a molecular weight of 238.76 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-4,4-dimethylhexan-3-one.

Molecular Properties

Compound Name1-(2-chlorophenyl)-4,4-dimethylhexan-3-one
PubChem CID91135576
Molecular FormulaC14H19ClO
Molecular Weight238.76 g/mol
Exact Mass238.11
IUPAC Name1-(2-chlorophenyl)-4,4-dimethylhexan-3-one
SMILESCCC(C)(C)C(=O)CCc1ccccc1Cl
InChIInChI=1S/C14H19ClO/c1-4-14(2,3)13(16)10-9-11-7-5-6-8-12(11)15/h5-8H,4,9-10H2,1-3H3
InChIKeyUKALMQHUTPUFEZ-UHFFFAOYSA-N
XLogP4.28
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 ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(2-chlorophenyl)-4-methylpentan-3-one
CID 43370393
3-(2-chlorophenyl)-N-[(2-methylpropan-2-yl)oxy]propanamide
CID 82725506
sodium 4-(2-chlorophenyl)-2-oxobutanoate
CID 168859425
3,3-dimethyl-1-(2-methylphenyl)pentan-2-one
CID 62677864
carbamoyl 3-(2-chlorophenyl)propanoate
CID 174469529
3-(2-chlorophenyl)-N-cyclopropyl-N-ethylpropanamide
CID 51113060
3-(2-chlorophenyl)-1-(4-chlorophenyl)propan-1-one
CID 86152302
1-[(2-chlorophenyl)methyl-methylamino]-4,4-dimethylpentan-3-one
CID 55098471
3-amino-1-(2-chlorophenyl)-3-methylhexan-2-one
CID 116557106
1-[2-(2-hydroxyethyl)phenyl]-4,4-dimethylpentan-3-one
CID 161299930
1-(2,6-dichlorophenyl)-4,4-dimethylpentan-3-one
CID 43370354
N'-(3-aminopropanoyl)-3-(2-chlorophenyl)propanehydrazide
CID 94279919

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-4,4-dimethylhexan-3-one?
The IUPAC name of 1-(2-chlorophenyl)-4,4-dimethylhexan-3-one (CID 91135576) is 1-(2-chlorophenyl)-4,4-dimethylhexan-3-one.
What is the SMILES notation for 1-(2-chlorophenyl)-4,4-dimethylhexan-3-one?
The canonical SMILES for 1-(2-chlorophenyl)-4,4-dimethylhexan-3-one is CCC(C)(C)C(=O)CCc1ccccc1Cl.
What is the InChIKey of 1-(2-chlorophenyl)-4,4-dimethylhexan-3-one?
The InChIKey is UKALMQHUTPUFEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClO/c1-4-14(2,3)13(16)10-9-11-7-5-6-8-12(11)15/h5-8H,4,9-10H2,1-3H3.
What are the key properties of 1-(2-chlorophenyl)-4,4-dimethylhexan-3-one?
1-(2-chlorophenyl)-4,4-dimethylhexan-3-one has a molecular weight of 238.76 g/mol, XLogP of 4.28, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-4,4-dimethylhexan-3-one is sourced from PubChem (CID 91135576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).