3,3-dimethyl-1-(2-methylphenyl)butane-1,2-dione

C13H16O2 — CID 14920001

IUPAC3,3-dimethyl-1-(2-methylphenyl)butane-1,2-dione
SMILESCc1ccccc1C(=O)C(=O)C(C)(C)C
InChIInChI=1S/C13H16O2/c1-9-7-5-6-8-10(9)11(14)12(15)13(2,3)4/h5-8H,1-4H3
InChIKeyYFFKSROTMPMAET-UHFFFAOYSA-N
MW204.27 g/mol
LogP2.79
Rot. Bonds2

About 3,3-dimethyl-1-(2-methylphenyl)butane-1,2-dione

3,3-dimethyl-1-(2-methylphenyl)butane-1,2-dione (PubChem CID 14920001) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is 3,3-dimethyl-1-(2-methylphenyl)butane-1,2-dione.

Molecular Properties

Compound Name3,3-dimethyl-1-(2-methylphenyl)butane-1,2-dione
PubChem CID14920001
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Name3,3-dimethyl-1-(2-methylphenyl)butane-1,2-dione
SMILESCc1ccccc1C(=O)C(=O)C(C)(C)C
InChIInChI=1S/C13H16O2/c1-9-7-5-6-8-10(9)11(14)12(15)13(2,3)4/h5-8H,1-4H3
InChIKeyYFFKSROTMPMAET-UHFFFAOYSA-N
XLogP2.79
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-(2-methylphenyl)butane-1,2-dione
CID 69199618
[2-(2-methylbenzoyl)phenyl]-(2-methylphenyl)methanone
CID 15597717
2-methylbenzamide;molecular hydrogen
CID 177161283
N-methylidene-2-(2-methylphenyl)-2-oxoacetamide
CID 135366239
ethane;1-(2-methylphenyl)ethanone
CID 91374073
bis(2-methylbenzoic acid);hydrate
CID 69398343
iron;2-methylbenzoic acid
CID 174483135
2,2-dimethoxy-1-(2-methylphenyl)propan-1-one
CID 175032812
2-methylidene-1-(2-methylphenyl)but-3-en-1-one
CID 163236678
2-methylbenzoyl chloride;dihydrochloride
CID 141083599
tris(2-methylbenzoyl)sulfanium
CID 142714960
carbanide;1-(2-methylphenyl)ethanone;tris(yttrium)
CID 160605653

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-(2-methylphenyl)butane-1,2-dione?
The IUPAC name of 3,3-dimethyl-1-(2-methylphenyl)butane-1,2-dione (CID 14920001) is 3,3-dimethyl-1-(2-methylphenyl)butane-1,2-dione.
What is the SMILES notation for 3,3-dimethyl-1-(2-methylphenyl)butane-1,2-dione?
The canonical SMILES for 3,3-dimethyl-1-(2-methylphenyl)butane-1,2-dione is Cc1ccccc1C(=O)C(=O)C(C)(C)C.
What is the InChIKey of 3,3-dimethyl-1-(2-methylphenyl)butane-1,2-dione?
The InChIKey is YFFKSROTMPMAET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2/c1-9-7-5-6-8-10(9)11(14)12(15)13(2,3)4/h5-8H,1-4H3.
What are the key properties of 3,3-dimethyl-1-(2-methylphenyl)butane-1,2-dione?
3,3-dimethyl-1-(2-methylphenyl)butane-1,2-dione has a molecular weight of 204.27 g/mol, XLogP of 2.79, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-(2-methylphenyl)butane-1,2-dione is sourced from PubChem (CID 14920001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).