(6R)-5,5-dimethyl-3-oxo-6-(3-oxobutyl)cyclohexene-1-carboxylic acid

C13H18O4 — CID 139584793

IUPAC(6R)-5,5-dimethyl-3-oxo-6-(3-oxobutyl)cyclohexene-1-carboxylic acid
SMILESCC(=O)CC[C@H]1C(C(=O)O)=CC(=O)CC1(C)C
InChIInChI=1S/C13H18O4/c1-8(14)4-5-11-10(12(16)17)6-9(15)7-13(11,2)3/h6,11H,4-5,7H2,1-3H3,(H,16,17)/t11-/m0/s1
InChIKeyYHNGXQALPYIXQZ-NSHDSACASA-N
MW238.28 g/mol
LogP1.98
Rot. Bonds4

About (6R)-5,5-dimethyl-3-oxo-6-(3-oxobutyl)cyclohexene-1-carboxylic acid

(6R)-5,5-dimethyl-3-oxo-6-(3-oxobutyl)cyclohexene-1-carboxylic acid (PubChem CID 139584793) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is (6R)-5,5-dimethyl-3-oxo-6-(3-oxobutyl)cyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name(6R)-5,5-dimethyl-3-oxo-6-(3-oxobutyl)cyclohexene-1-carboxylic acid
PubChem CID139584793
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name(6R)-5,5-dimethyl-3-oxo-6-(3-oxobutyl)cyclohexene-1-carboxylic acid
SMILESCC(=O)CC[C@H]1C(C(=O)O)=CC(=O)CC1(C)C
InChIInChI=1S/C13H18O4/c1-8(14)4-5-11-10(12(16)17)6-9(15)7-13(11,2)3/h6,11H,4-5,7H2,1-3H3,(H,16,17)/t11-/m0/s1
InChIKeyYHNGXQALPYIXQZ-NSHDSACASA-N
XLogP1.98
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6R)-5,5-dimethyl-3-oxo-6-(3-oxobutyl)cyclohexene-1-carboxylic acid?
The IUPAC name of (6R)-5,5-dimethyl-3-oxo-6-(3-oxobutyl)cyclohexene-1-carboxylic acid (CID 139584793) is (6R)-5,5-dimethyl-3-oxo-6-(3-oxobutyl)cyclohexene-1-carboxylic acid.
What is the SMILES notation for (6R)-5,5-dimethyl-3-oxo-6-(3-oxobutyl)cyclohexene-1-carboxylic acid?
The canonical SMILES for (6R)-5,5-dimethyl-3-oxo-6-(3-oxobutyl)cyclohexene-1-carboxylic acid is CC(=O)CC[C@H]1C(C(=O)O)=CC(=O)CC1(C)C.
What is the InChIKey of (6R)-5,5-dimethyl-3-oxo-6-(3-oxobutyl)cyclohexene-1-carboxylic acid?
The InChIKey is YHNGXQALPYIXQZ-NSHDSACASA-N. The full InChI is InChI=1S/C13H18O4/c1-8(14)4-5-11-10(12(16)17)6-9(15)7-13(11,2)3/h6,11H,4-5,7H2,1-3H3,(H,16,17)/t11-/m0/s1.
What are the key properties of (6R)-5,5-dimethyl-3-oxo-6-(3-oxobutyl)cyclohexene-1-carboxylic acid?
(6R)-5,5-dimethyl-3-oxo-6-(3-oxobutyl)cyclohexene-1-carboxylic acid has a molecular weight of 238.28 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-5,5-dimethyl-3-oxo-6-(3-oxobutyl)cyclohexene-1-carboxylic acid is sourced from PubChem (CID 139584793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).