7-butanoyl-2,2-dimethylcycloheptan-1-one

C13H22O2 — CID 165474349

IUPAC7-butanoyl-2,2-dimethylcycloheptan-1-one
SMILESCCCC(=O)C1CCCCC(C)(C)C1=O
InChIInChI=1S/C13H22O2/c1-4-7-11(14)10-8-5-6-9-13(2,3)12(10)15/h10H,4-9H2,1-3H3
InChIKeyUXRZNZYHKKKLLB-UHFFFAOYSA-N
MW210.32 g/mol
LogP3.14
Rot. Bonds3

About 7-butanoyl-2,2-dimethylcycloheptan-1-one

7-butanoyl-2,2-dimethylcycloheptan-1-one (PubChem CID 165474349) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is 7-butanoyl-2,2-dimethylcycloheptan-1-one.

Molecular Properties

Compound Name7-butanoyl-2,2-dimethylcycloheptan-1-one
PubChem CID165474349
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name7-butanoyl-2,2-dimethylcycloheptan-1-one
SMILESCCCC(=O)C1CCCCC(C)(C)C1=O
InChIInChI=1S/C13H22O2/c1-4-7-11(14)10-8-5-6-9-13(2,3)12(10)15/h10H,4-9H2,1-3H3
InChIKeyUXRZNZYHKKKLLB-UHFFFAOYSA-N
XLogP3.14
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-(2-methoxyacetyl)-2,2-dimethylcycloheptan-1-one
CID 165483805
3-butanoylazepan-2-one
CID 18359756
3-butanoyloxepan-2-one
CID 139651145
3-propanoylspiro[4.5]decan-4-one
CID 131115323
1-cycloheptylbutan-1-one
CID 54353743
1-(4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)butan-1-one
CID 83047721
1-(3,3-dimethylcyclohexyl)butan-1-one
CID 21325814
3-nonanoylazepan-2-one
CID 21226503
6-(1,2-dihydroxyethyl)-2,2-dimethylcyclohexan-1-one
CID 130128340
1-(2,2-dimethylcyclohexyl)hexan-1-one
CID 107186772
1-(3,3-dimethylcyclopentyl)butan-1-one
CID 83047975
1-(4-butanoylcyclohexyl)butan-1-one
CID 21294983

Frequently Asked Questions

What is the IUPAC name of 7-butanoyl-2,2-dimethylcycloheptan-1-one?
The IUPAC name of 7-butanoyl-2,2-dimethylcycloheptan-1-one (CID 165474349) is 7-butanoyl-2,2-dimethylcycloheptan-1-one.
What is the SMILES notation for 7-butanoyl-2,2-dimethylcycloheptan-1-one?
The canonical SMILES for 7-butanoyl-2,2-dimethylcycloheptan-1-one is CCCC(=O)C1CCCCC(C)(C)C1=O.
What is the InChIKey of 7-butanoyl-2,2-dimethylcycloheptan-1-one?
The InChIKey is UXRZNZYHKKKLLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2/c1-4-7-11(14)10-8-5-6-9-13(2,3)12(10)15/h10H,4-9H2,1-3H3.
What are the key properties of 7-butanoyl-2,2-dimethylcycloheptan-1-one?
7-butanoyl-2,2-dimethylcycloheptan-1-one has a molecular weight of 210.32 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butanoyl-2,2-dimethylcycloheptan-1-one is sourced from PubChem (CID 165474349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).