1-(2,3-dimethyl-5-propan-2-ylphenyl)propan-2-one

C14H20O — CID 117292880

IUPAC1-(2,3-dimethyl-5-propan-2-ylphenyl)propan-2-one
SMILESCC(=O)Cc1cc(C(C)C)cc(C)c1C
InChIInChI=1S/C14H20O/c1-9(2)13-6-10(3)12(5)14(8-13)7-11(4)15/h6,8-9H,7H2,1-5H3
InChIKeyKWYBCLNNQDHDRB-UHFFFAOYSA-N
MW204.31 g/mol
LogP3.56
Rot. Bonds3

About 1-(2,3-dimethyl-5-propan-2-ylphenyl)propan-2-one

1-(2,3-dimethyl-5-propan-2-ylphenyl)propan-2-one (PubChem CID 117292880) has the molecular formula C14H20O and a molecular weight of 204.31 g/mol. Its IUPAC name is 1-(2,3-dimethyl-5-propan-2-ylphenyl)propan-2-one.

Molecular Properties

Compound Name1-(2,3-dimethyl-5-propan-2-ylphenyl)propan-2-one
PubChem CID117292880
Molecular FormulaC14H20O
Molecular Weight204.31 g/mol
Exact Mass204.15
IUPAC Name1-(2,3-dimethyl-5-propan-2-ylphenyl)propan-2-one
SMILESCC(=O)Cc1cc(C(C)C)cc(C)c1C
InChIInChI=1S/C14H20O/c1-9(2)13-6-10(3)12(5)14(8-13)7-11(4)15/h6,8-9H,7H2,1-5H3
InChIKeyKWYBCLNNQDHDRB-UHFFFAOYSA-N
XLogP3.56
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.31
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

Cyclamen aldehyde
CID 517827
Tonalide
CID 89440
Phenylacetone
CID 7678
2,4,6-Trimethylbenzaldehyde
CID 10254
2,4-Dimethylacetophenone
CID 6985
Ethanone, 1-(2,4,6-trimethylphenyl)-
CID 15461
4-Isopropylacetophenone
CID 12578
4-Methyl-1-phenyl-2-pentanone
CID 219672
p-Isopropylphenylacetaldehyde
CID 61359
Cuminyl acetaldehyde
CID 62654
4-(p-Tolyl)-2-butanone
CID 5463908
2-(p-Tolyl)propanal
CID 60990

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethyl-5-propan-2-ylphenyl)propan-2-one?
The IUPAC name of 1-(2,3-dimethyl-5-propan-2-ylphenyl)propan-2-one (CID 117292880) is 1-(2,3-dimethyl-5-propan-2-ylphenyl)propan-2-one.
What is the SMILES notation for 1-(2,3-dimethyl-5-propan-2-ylphenyl)propan-2-one?
The canonical SMILES for 1-(2,3-dimethyl-5-propan-2-ylphenyl)propan-2-one is CC(=O)Cc1cc(C(C)C)cc(C)c1C.
What is the InChIKey of 1-(2,3-dimethyl-5-propan-2-ylphenyl)propan-2-one?
The InChIKey is KWYBCLNNQDHDRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O/c1-9(2)13-6-10(3)12(5)14(8-13)7-11(4)15/h6,8-9H,7H2,1-5H3.
What are the key properties of 1-(2,3-dimethyl-5-propan-2-ylphenyl)propan-2-one?
1-(2,3-dimethyl-5-propan-2-ylphenyl)propan-2-one has a molecular weight of 204.31 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethyl-5-propan-2-ylphenyl)propan-2-one is sourced from PubChem (CID 117292880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).