3,3-dimethyl-4-oxocyclopentane-1-carboxylic acid

C8H12O3 — CID 567708

IUPAC3,3-dimethyl-4-oxocyclopentane-1-carboxylic acid
SMILESCC1(C)CC(C(=O)O)CC1=O
InChIInChI=1S/C8H12O3/c1-8(2)4-5(7(10)11)3-6(8)9/h5H,3-4H2,1-2H3,(H,10,11)
InChIKeyQJFWCUGZPADCPK-UHFFFAOYSA-N
MW156.18 g/mol
LogP1.08
Rot. Bonds1

About 3,3-dimethyl-4-oxocyclopentane-1-carboxylic acid

3,3-dimethyl-4-oxocyclopentane-1-carboxylic acid (PubChem CID 567708) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is 3,3-dimethyl-4-oxocyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name3,3-dimethyl-4-oxocyclopentane-1-carboxylic acid
PubChem CID567708
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Name3,3-dimethyl-4-oxocyclopentane-1-carboxylic acid
SMILESCC1(C)CC(C(=O)O)CC1=O
InChIInChI=1S/C8H12O3/c1-8(2)4-5(7(10)11)3-6(8)9/h5H,3-4H2,1-2H3,(H,10,11)
InChIKeyQJFWCUGZPADCPK-UHFFFAOYSA-N
XLogP1.08
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 86146285
3-hydroxy-3-methylcyclobutane-1-carboxylic acid
CID 161059263
3,3-dihydroxy-5-oxocyclohexane-1-carboxylic acid
CID 66728249
4-(2-hydroxypropan-2-yl)-2,2-dimethylcyclopentan-1-one
CID 130028968
1-hydroxy-2,2-dimethyl-6-methylidenepiperidine-4-carboxylic acid
CID 89178801
(6R,8aR)-2,2-dimethyl-3-oxo-1,5,6,7,8,8a-hexahydroindolizine-6-carboxylic acid
CID 99646275
CID 140706073
CID 140706073
2-(3-methoxy-3-oxopropyl)-7,7-dimethyl-5,6-dihydro-4H-indazole-5-carboxylic acid
CID 146246627
(4R)-N,N,7,7-tetramethyl-6-oxodithiocane-4-carboxamide
CID 158082275
4-methoxy-3,3,5,5-tetramethylcyclohexane-1-carboxylic acid
CID 118941567
trans-(1S,3R)-4,4-dimethylcyclopentane-1,3-dicarboxylic acid
CID 130964910

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-4-oxocyclopentane-1-carboxylic acid?
The IUPAC name of 3,3-dimethyl-4-oxocyclopentane-1-carboxylic acid (CID 567708) is 3,3-dimethyl-4-oxocyclopentane-1-carboxylic acid.
What is the SMILES notation for 3,3-dimethyl-4-oxocyclopentane-1-carboxylic acid?
The canonical SMILES for 3,3-dimethyl-4-oxocyclopentane-1-carboxylic acid is CC1(C)CC(C(=O)O)CC1=O.
What is the InChIKey of 3,3-dimethyl-4-oxocyclopentane-1-carboxylic acid?
The InChIKey is QJFWCUGZPADCPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3/c1-8(2)4-5(7(10)11)3-6(8)9/h5H,3-4H2,1-2H3,(H,10,11).
What are the key properties of 3,3-dimethyl-4-oxocyclopentane-1-carboxylic acid?
3,3-dimethyl-4-oxocyclopentane-1-carboxylic acid has a molecular weight of 156.18 g/mol, XLogP of 1.08, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-4-oxocyclopentane-1-carboxylic acid is sourced from PubChem (CID 567708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).