(1R)-2,2,4-trimethyl-5-oxocyclohex-3-ene-1-carboxylic acid

C10H14O3 — CID 15109115

IUPAC(1R)-2,2,4-trimethyl-5-oxocyclohex-3-ene-1-carboxylic acid
SMILESCC1=CC(C)(C)[C@H](C(=O)O)CC1=O
InChIInChI=1S/C10H14O3/c1-6-5-10(2,3)7(9(12)13)4-8(6)11/h5,7H,4H2,1-3H3,(H,12,13)/t7-/m0/s1
InChIKeyKFKGGMRELGBRAF-ZETCQYMHSA-N
MW182.22 g/mol
LogP1.63
Rot. Bonds1

About (1R)-2,2,4-trimethyl-5-oxocyclohex-3-ene-1-carboxylic acid

(1R)-2,2,4-trimethyl-5-oxocyclohex-3-ene-1-carboxylic acid (PubChem CID 15109115) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is (1R)-2,2,4-trimethyl-5-oxocyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1R)-2,2,4-trimethyl-5-oxocyclohex-3-ene-1-carboxylic acid
PubChem CID15109115
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name(1R)-2,2,4-trimethyl-5-oxocyclohex-3-ene-1-carboxylic acid
SMILESCC1=CC(C)(C)[C@H](C(=O)O)CC1=O
InChIInChI=1S/C10H14O3/c1-6-5-10(2,3)7(9(12)13)4-8(6)11/h5,7H,4H2,1-3H3,(H,12,13)/t7-/m0/s1
InChIKeyKFKGGMRELGBRAF-ZETCQYMHSA-N
XLogP1.63
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3,5-Dimethylcyclohex-4-ene-1,2-dicarboxylic acid
CID 219945
(S)-(+)-5-(1-Hydroxy-1-methylethyl)-2-methyl-2-cyclohexen-1-one
CID 12736466
5-(1-Hydroxy-1-methylethyl)-2-methyl-2-cyclohexen-1-one, (S)-
CID 10313290
Sedanonic acid
CID 12367058
3,3,5-Trimethyl-4-cyclohexene-1,2-dicarboxylic acid
CID 2827410
8-Hydroxycarvotanacetone
CID 143717
(2,2,3-Trimethyl-5-oxocyclopent-3-en-1-yl)acetate
CID 9542992
2-(4-Methyl-5-oxocyclohex-3-en-1-yl)propanoic acid
CID 101132790
[(R)-2,2,3-trimethyl-2-oxocyclopent-3-en-1-yl]acetate
CID 57339248
(1S,5R)-8-oxo-4-propan-2-ylspiro[4.5]deca-3,9-diene-1-carboxylic acid
CID 127038555
Desepoxy-4,5-didehydromethylenomycin A
CID 102509096
(2R)-2-[(4aR,8S,8aR)-8,8a-dimethyl-3-oxo-4,4a,5,6,7,8-hexahydronaphthalen-2-yl]propanoic acid
CID 122402090

Frequently Asked Questions

What is the IUPAC name of (1R)-2,2,4-trimethyl-5-oxocyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1R)-2,2,4-trimethyl-5-oxocyclohex-3-ene-1-carboxylic acid (CID 15109115) is (1R)-2,2,4-trimethyl-5-oxocyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1R)-2,2,4-trimethyl-5-oxocyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1R)-2,2,4-trimethyl-5-oxocyclohex-3-ene-1-carboxylic acid is CC1=CC(C)(C)[C@H](C(=O)O)CC1=O.
What is the InChIKey of (1R)-2,2,4-trimethyl-5-oxocyclohex-3-ene-1-carboxylic acid?
The InChIKey is KFKGGMRELGBRAF-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H14O3/c1-6-5-10(2,3)7(9(12)13)4-8(6)11/h5,7H,4H2,1-3H3,(H,12,13)/t7-/m0/s1.
What are the key properties of (1R)-2,2,4-trimethyl-5-oxocyclohex-3-ene-1-carboxylic acid?
(1R)-2,2,4-trimethyl-5-oxocyclohex-3-ene-1-carboxylic acid has a molecular weight of 182.22 g/mol, XLogP of 1.63, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2,2,4-trimethyl-5-oxocyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 15109115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).