1-(2-chloro-4-methylphenyl)-4,5,5-trimethylhexan-2-one

C16H23ClO — CID 106865329

IUPAC1-(2-chloro-4-methylphenyl)-4,5,5-trimethylhexan-2-one
SMILESCc1ccc(CC(=O)CC(C)C(C)(C)C)c(Cl)c1
InChIInChI=1S/C16H23ClO/c1-11-6-7-13(15(17)8-11)10-14(18)9-12(2)16(3,4)5/h6-8,12H,9-10H2,1-5H3
InChIKeyYWKFBVJUUXJWNA-UHFFFAOYSA-N
MW266.81 g/mol
LogP4.83
Rot. Bonds4

About 1-(2-chloro-4-methylphenyl)-4,5,5-trimethylhexan-2-one

1-(2-chloro-4-methylphenyl)-4,5,5-trimethylhexan-2-one (PubChem CID 106865329) has the molecular formula C16H23ClO and a molecular weight of 266.81 g/mol. Its IUPAC name is 1-(2-chloro-4-methylphenyl)-4,5,5-trimethylhexan-2-one.

Molecular Properties

Compound Name1-(2-chloro-4-methylphenyl)-4,5,5-trimethylhexan-2-one
PubChem CID106865329
Molecular FormulaC16H23ClO
Molecular Weight266.81 g/mol
Exact Mass266.14
IUPAC Name1-(2-chloro-4-methylphenyl)-4,5,5-trimethylhexan-2-one
SMILESCc1ccc(CC(=O)CC(C)C(C)(C)C)c(Cl)c1
InChIInChI=1S/C16H23ClO/c1-11-6-7-13(15(17)8-11)10-14(18)9-12(2)16(3,4)5/h6-8,12H,9-10H2,1-5H3
InChIKeyYWKFBVJUUXJWNA-UHFFFAOYSA-N
XLogP4.83
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.81
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(2,4-dichlorophenyl)-4,5,5-trimethylhexan-2-one
CID 114967176
1-(2,5-dichlorophenyl)-4,5,5-trimethylhexan-2-one
CID 114973862
5-amino-1-(2-chloro-4-methylphenyl)hexan-2-one
CID 106871241
1-(2-chloro-4-methylphenyl)-3-(propan-2-ylamino)propan-2-one
CID 106871192
1-(2,4-dichlorophenyl)-4-methylpentan-2-one
CID 39348531
1-(2-chloro-4-methylphenyl)-3-ethoxypropan-2-one
CID 106865364
4-amino-1-(4-bromo-2-chlorophenyl)hexan-2-one
CID 116609050
1-(2-chloro-4-methylphenyl)heptan-2-one
CID 106865600
1-chloro-3-(2-chloro-4-methylphenyl)-1,1-difluoropropan-2-one
CID 106867096
1-(2-chloro-4-methylphenyl)octan-2-one
CID 106865282
2-(2-chloro-4-methylphenyl)-N-(2-cyano-3-methylbutan-2-yl)acetamide
CID 22104897
2-[[2-(2-chloro-4-methylphenyl)acetyl]amino]-3-methylbutanoic acid
CID 23206113

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-methylphenyl)-4,5,5-trimethylhexan-2-one?
The IUPAC name of 1-(2-chloro-4-methylphenyl)-4,5,5-trimethylhexan-2-one (CID 106865329) is 1-(2-chloro-4-methylphenyl)-4,5,5-trimethylhexan-2-one.
What is the SMILES notation for 1-(2-chloro-4-methylphenyl)-4,5,5-trimethylhexan-2-one?
The canonical SMILES for 1-(2-chloro-4-methylphenyl)-4,5,5-trimethylhexan-2-one is Cc1ccc(CC(=O)CC(C)C(C)(C)C)c(Cl)c1.
What is the InChIKey of 1-(2-chloro-4-methylphenyl)-4,5,5-trimethylhexan-2-one?
The InChIKey is YWKFBVJUUXJWNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClO/c1-11-6-7-13(15(17)8-11)10-14(18)9-12(2)16(3,4)5/h6-8,12H,9-10H2,1-5H3.
What are the key properties of 1-(2-chloro-4-methylphenyl)-4,5,5-trimethylhexan-2-one?
1-(2-chloro-4-methylphenyl)-4,5,5-trimethylhexan-2-one has a molecular weight of 266.81 g/mol, XLogP of 4.83, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-methylphenyl)-4,5,5-trimethylhexan-2-one is sourced from PubChem (CID 106865329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).