2,2,4-trimethyl-5-oxo-3-(3-oxobutyl)cyclohex-3-ene-1-carboxylic acid

C14H20O4 — CID 14286615

IUPAC2,2,4-trimethyl-5-oxo-3-(3-oxobutyl)cyclohex-3-ene-1-carboxylic acid
SMILESCC(=O)CCC1=C(C)C(=O)CC(C(=O)O)C1(C)C
InChIInChI=1S/C14H20O4/c1-8(15)5-6-10-9(2)12(16)7-11(13(17)18)14(10,3)4/h11H,5-7H2,1-4H3,(H,17,18)
InChIKeyQSPQIEVNHOYVOD-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.37
Rot. Bonds4

About 2,2,4-trimethyl-5-oxo-3-(3-oxobutyl)cyclohex-3-ene-1-carboxylic acid

2,2,4-trimethyl-5-oxo-3-(3-oxobutyl)cyclohex-3-ene-1-carboxylic acid (PubChem CID 14286615) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is 2,2,4-trimethyl-5-oxo-3-(3-oxobutyl)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name2,2,4-trimethyl-5-oxo-3-(3-oxobutyl)cyclohex-3-ene-1-carboxylic acid
PubChem CID14286615
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name2,2,4-trimethyl-5-oxo-3-(3-oxobutyl)cyclohex-3-ene-1-carboxylic acid
SMILESCC(=O)CCC1=C(C)C(=O)CC(C(=O)O)C1(C)C
InChIInChI=1S/C14H20O4/c1-8(15)5-6-10-9(2)12(16)7-11(13(17)18)14(10,3)4/h11H,5-7H2,1-4H3,(H,17,18)
InChIKeyQSPQIEVNHOYVOD-UHFFFAOYSA-N
XLogP2.37
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 102231299
10-Ethyl-7,9-dimethyl-4,8-dioxospiro[4.5]dec-9-ene-1-carboxylic acid
CID 60208865
3-(2-Hydroxy-4,4-dimethyl-6-oxocyclohex-1-en-1-yl)-4-oxopentanoic acid
CID 597086
3-Methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoic Acid
CID 14415078
5-[(8aS)-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]-3-methylpentanoic acid
CID 24066891
Callicarpic Acid B
CID 25227580
1H-Indene-2-acetic acid, 2,3,4,5,6,7-hexahydro-7,7-dimethyl-1,4-dioxo-
CID 616835
alpha-Tocopheronic acid
CID 67764516
7-(2,4,5-Trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)octanoic acid
CID 19088066
Spironostoic acid
CID 168010361
4-(2,6,6-Trimethyl-cyclohex-1-enyl)-butyric acid
CID 606866
Paneolic acid
CID 11230843

Frequently Asked Questions

What is the IUPAC name of 2,2,4-trimethyl-5-oxo-3-(3-oxobutyl)cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 2,2,4-trimethyl-5-oxo-3-(3-oxobutyl)cyclohex-3-ene-1-carboxylic acid (CID 14286615) is 2,2,4-trimethyl-5-oxo-3-(3-oxobutyl)cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 2,2,4-trimethyl-5-oxo-3-(3-oxobutyl)cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 2,2,4-trimethyl-5-oxo-3-(3-oxobutyl)cyclohex-3-ene-1-carboxylic acid is CC(=O)CCC1=C(C)C(=O)CC(C(=O)O)C1(C)C.
What is the InChIKey of 2,2,4-trimethyl-5-oxo-3-(3-oxobutyl)cyclohex-3-ene-1-carboxylic acid?
The InChIKey is QSPQIEVNHOYVOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c1-8(15)5-6-10-9(2)12(16)7-11(13(17)18)14(10,3)4/h11H,5-7H2,1-4H3,(H,17,18).
What are the key properties of 2,2,4-trimethyl-5-oxo-3-(3-oxobutyl)cyclohex-3-ene-1-carboxylic acid?
2,2,4-trimethyl-5-oxo-3-(3-oxobutyl)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 252.31 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4-trimethyl-5-oxo-3-(3-oxobutyl)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 14286615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).