3-(2,2-dimethylpropyl)-4-oxocyclopentane-1-carboxylic acid

C11H18O3 — CID 146260725

IUPAC3-(2,2-dimethylpropyl)-4-oxocyclopentane-1-carboxylic acid
SMILESCC(C)(C)CC1CC(C(=O)O)CC1=O
InChIInChI=1S/C11H18O3/c1-11(2,3)6-8-4-7(10(13)14)5-9(8)12/h7-8H,4-6H2,1-3H3,(H,13,14)
InChIKeyATAVBSIERSTAFY-UHFFFAOYSA-N
MW198.26 g/mol
LogP2.10
Rot. Bonds2

About 3-(2,2-dimethylpropyl)-4-oxocyclopentane-1-carboxylic acid

3-(2,2-dimethylpropyl)-4-oxocyclopentane-1-carboxylic acid (PubChem CID 146260725) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is 3-(2,2-dimethylpropyl)-4-oxocyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name3-(2,2-dimethylpropyl)-4-oxocyclopentane-1-carboxylic acid
PubChem CID146260725
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name3-(2,2-dimethylpropyl)-4-oxocyclopentane-1-carboxylic acid
SMILESCC(C)(C)CC1CC(C(=O)O)CC1=O
InChIInChI=1S/C11H18O3/c1-11(2,3)6-8-4-7(10(13)14)5-9(8)12/h7-8H,4-6H2,1-3H3,(H,13,14)
InChIKeyATAVBSIERSTAFY-UHFFFAOYSA-N
XLogP2.10
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2,4-bis(2,2-dimethylpropyl)cyclobutan-1-one
CID 164791097
4,5-bis(2,2-dimethylpropyl)cyclohexane-1,2-dicarboxylic acid
CID 155177346
4-(2,2-dimethylpropanoyl)-3,5-dioxocyclohexane-1-carboxylic acid
CID 70400004
3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxocyclopentane-1-carboxylic acid
CID 117272613
3-(2,2,3-trimethylbutyl)cyclobutane-1-carboxylic acid
CID 90130827
trans-(1S,3S)-3-methyl-5-oxocyclohexane-1-carboxylic acid
CID 124706942
(3R)-1-tert-butyl-5-oxopyrrolidine-3-carboxylic acid
CID 735283
5-(2,2-dimethylpropyl)-2-hydroxycyclohexan-1-one
CID 134419420
2-oxocyclohexane-1,4-dicarboxylic acid
CID 141265494
2-oxo-6-propylpiperidine-4-carboxylic acid
CID 83636459
1-(3,3-dimethylbutyl)-2-oxopiperidine-4-carboxylic acid
CID 116837759
2-(2,2-dimethylpropyl)-4,5,6,7-tetrahydro-1,3-benzoxazole-5-carboxylic acid
CID 115066114

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylpropyl)-4-oxocyclopentane-1-carboxylic acid?
The IUPAC name of 3-(2,2-dimethylpropyl)-4-oxocyclopentane-1-carboxylic acid (CID 146260725) is 3-(2,2-dimethylpropyl)-4-oxocyclopentane-1-carboxylic acid.
What is the SMILES notation for 3-(2,2-dimethylpropyl)-4-oxocyclopentane-1-carboxylic acid?
The canonical SMILES for 3-(2,2-dimethylpropyl)-4-oxocyclopentane-1-carboxylic acid is CC(C)(C)CC1CC(C(=O)O)CC1=O.
What is the InChIKey of 3-(2,2-dimethylpropyl)-4-oxocyclopentane-1-carboxylic acid?
The InChIKey is ATAVBSIERSTAFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-11(2,3)6-8-4-7(10(13)14)5-9(8)12/h7-8H,4-6H2,1-3H3,(H,13,14).
What are the key properties of 3-(2,2-dimethylpropyl)-4-oxocyclopentane-1-carboxylic acid?
3-(2,2-dimethylpropyl)-4-oxocyclopentane-1-carboxylic acid has a molecular weight of 198.26 g/mol, XLogP of 2.10, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylpropyl)-4-oxocyclopentane-1-carboxylic acid is sourced from PubChem (CID 146260725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).