(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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Launch Full Analysis

Related Compounds

3-hydroxy-2-[1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl]-5,5-dimethylcyclohex-2-en-1-one
CID 54771427
2-[(1S)-1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)propyl]-5,5-dimethylcyclohexane-1,3-dione
CID 6919993
2-[(3,5-dichloro-4-hydroxyphenyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 5052450
3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(5-methylfuran-2-yl)methyl]-5,5-dimethylcyclohex-2-en-1-one
CID 4755205
(2S)-3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]propanoic acid
CID 136707678
2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-phenylmethyl]-5,5-dimethyl-3-oxocyclohexen-1-olate
CID 134101898
(2R)-3-hydroxy-2-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]propanoic acid
CID 135924654
2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-phenylpropyl]-5,5-dimethylcyclohexane-1,3-dione
CID 4922296
2-[[4-(diethylamino)phenyl]-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 2936870
(2R)-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]-4-methylpentanoic acid
CID 136765091
(2R)-5-amino-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]-5-oxopentanoic acid
CID 136897369
ethyl 3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-(3-nitrophenyl)propanoate
CID 10473733

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).