(2R)-2-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)butanedioic acid

C12H16O6 — CID 919187

IUPAC(2R)-2-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)butanedioic acid
SMILESCC1(C)CC(=O)C([C@@H](CC(=O)O)C(=O)O)=C(O)C1
InChIInChI=1S/C12H16O6/c1-12(2)4-7(13)10(8(14)5-12)6(11(17)18)3-9(15)16/h6,13H,3-5H2,1-2H3,(H,15,16)(H,17,18)/t6-/m1/s1
InChIKeyAYLCMDOUMNVYJS-ZCFIWIBFSA-N
MW256.25 g/mol
LogP1.36
Rot. Bonds4

About (2R)-2-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)butanedioic acid

(2R)-2-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)butanedioic acid (PubChem CID 919187) has the molecular formula C12H16O6 and a molecular weight of 256.25 g/mol. Its IUPAC name is (2R)-2-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)butanedioic acid.

Molecular Properties

Compound Name(2R)-2-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)butanedioic acid
PubChem CID919187
Molecular FormulaC12H16O6
Molecular Weight256.25 g/mol
Exact Mass256.09
IUPAC Name(2R)-2-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)butanedioic acid
SMILESCC1(C)CC(=O)C([C@@H](CC(=O)O)C(=O)O)=C(O)C1
InChIInChI=1S/C12H16O6/c1-12(2)4-7(13)10(8(14)5-12)6(11(17)18)3-9(15)16/h6,13H,3-5H2,1-2H3,(H,15,16)(H,17,18)/t6-/m1/s1
InChIKeyAYLCMDOUMNVYJS-ZCFIWIBFSA-N
XLogP1.36
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)butanedioic acid?
The IUPAC name of (2R)-2-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)butanedioic acid (CID 919187) is (2R)-2-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)butanedioic acid.
What is the SMILES notation for (2R)-2-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)butanedioic acid?
The canonical SMILES for (2R)-2-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)butanedioic acid is CC1(C)CC(=O)C([C@@H](CC(=O)O)C(=O)O)=C(O)C1.
What is the InChIKey of (2R)-2-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)butanedioic acid?
The InChIKey is AYLCMDOUMNVYJS-ZCFIWIBFSA-N. The full InChI is InChI=1S/C12H16O6/c1-12(2)4-7(13)10(8(14)5-12)6(11(17)18)3-9(15)16/h6,13H,3-5H2,1-2H3,(H,15,16)(H,17,18)/t6-/m1/s1.
What are the key properties of (2R)-2-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)butanedioic acid?
(2R)-2-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)butanedioic acid has a molecular weight of 256.25 g/mol, XLogP of 1.36, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)butanedioic acid is sourced from PubChem (CID 919187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).