2-(2,2-dimethylpropanoyl)cycloheptane-1,3-dione

C12H18O3 — CID 107430786

IUPAC2-(2,2-dimethylpropanoyl)cycloheptane-1,3-dione
SMILESCC(C)(C)C(=O)C1C(=O)CCCCC1=O
InChIInChI=1S/C12H18O3/c1-12(2,3)11(15)10-8(13)6-4-5-7-9(10)14/h10H,4-7H2,1-3H3
InChIKeyZTAXCAKFPVGPLL-UHFFFAOYSA-N
MW210.27 g/mol
LogP1.93
Rot. Bonds1

About 2-(2,2-dimethylpropanoyl)cycloheptane-1,3-dione

2-(2,2-dimethylpropanoyl)cycloheptane-1,3-dione (PubChem CID 107430786) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is 2-(2,2-dimethylpropanoyl)cycloheptane-1,3-dione.

Molecular Properties

Compound Name2-(2,2-dimethylpropanoyl)cycloheptane-1,3-dione
PubChem CID107430786
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name2-(2,2-dimethylpropanoyl)cycloheptane-1,3-dione
SMILESCC(C)(C)C(=O)C1C(=O)CCCCC1=O
InChIInChI=1S/C12H18O3/c1-12(2,3)11(15)10-8(13)6-4-5-7-9(10)14/h10H,4-7H2,1-3H3
InChIKeyZTAXCAKFPVGPLL-UHFFFAOYSA-N
XLogP1.93
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-(2,2-difluoropropanoyl)cyclohexane-1,3-dione
CID 130495259
4-(2,2-dimethylpropanoyl)-3,5-dioxocyclohexane-1-carboxylic acid
CID 70400004
2-acetylcycloheptane-1,3-dione
CID 15535129
trans-(2S,3S)-3-(2,2-dimethylpropanoyl)-2-methylcyclohexan-1-one
CID 71383809
5-(2,2-dimethylpropanoyl)pyrrolidin-2-one
CID 76615275
ethyl 4-(2,2-dimethylpropanoyl)-3,5-dioxocyclohexane-1-carboxylate
CID 21276347
2-[(2R)-2-hydroxy-3-oxobutan-2-yl]cyclohexan-1-one
CID 14936116
dimethyl 2-methyl-2-[(2-oxocyclohexyl)methyl]propanedioate
CID 71331186
2,6-dioxocyclohexane-1-carboxamide
CID 44571229
2-(2,2-dimethylpropanoyl)cyclopent-3-en-1-one
CID 91430127
(2S)-2-(2,2,2-trifluoroacetyl)cycloheptan-1-one
CID 98060988
2-(2,2,2-trichloroacetyl)cycloheptan-1-one
CID 101185737

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylpropanoyl)cycloheptane-1,3-dione?
The IUPAC name of 2-(2,2-dimethylpropanoyl)cycloheptane-1,3-dione (CID 107430786) is 2-(2,2-dimethylpropanoyl)cycloheptane-1,3-dione.
What is the SMILES notation for 2-(2,2-dimethylpropanoyl)cycloheptane-1,3-dione?
The canonical SMILES for 2-(2,2-dimethylpropanoyl)cycloheptane-1,3-dione is CC(C)(C)C(=O)C1C(=O)CCCCC1=O.
What is the InChIKey of 2-(2,2-dimethylpropanoyl)cycloheptane-1,3-dione?
The InChIKey is ZTAXCAKFPVGPLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-12(2,3)11(15)10-8(13)6-4-5-7-9(10)14/h10H,4-7H2,1-3H3.
What are the key properties of 2-(2,2-dimethylpropanoyl)cycloheptane-1,3-dione?
2-(2,2-dimethylpropanoyl)cycloheptane-1,3-dione has a molecular weight of 210.27 g/mol, XLogP of 1.93, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylpropanoyl)cycloheptane-1,3-dione is sourced from PubChem (CID 107430786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).