(1R,2S,6R)-1,6-dimethylcyclohex-4-ene-1,2-dicarboxylic acid

C10H14O4 — CID 124525401

IUPAC(1R,2S,6R)-1,6-dimethylcyclohex-4-ene-1,2-dicarboxylic acid
SMILESC[C@@H]1C=CC[C@H](C(=O)O)[C@]1(C)C(=O)O
InChIInChI=1S/C10H14O4/c1-6-4-3-5-7(8(11)12)10(6,2)9(13)14/h3-4,6-7H,5H2,1-2H3,(H,11,12)(H,13,14)/t6-,7-,10-/m1/s1
InChIKeyTUAFRRPWYORNLJ-BRDIYROLSA-N
MW198.22 g/mol
LogP1.37
Rot. Bonds2

About (1R,2S,6R)-1,6-dimethylcyclohex-4-ene-1,2-dicarboxylic acid

(1R,2S,6R)-1,6-dimethylcyclohex-4-ene-1,2-dicarboxylic acid (PubChem CID 124525401) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is (1R,2S,6R)-1,6-dimethylcyclohex-4-ene-1,2-dicarboxylic acid.

Molecular Properties

Compound Name(1R,2S,6R)-1,6-dimethylcyclohex-4-ene-1,2-dicarboxylic acid
PubChem CID124525401
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name(1R,2S,6R)-1,6-dimethylcyclohex-4-ene-1,2-dicarboxylic acid
SMILESC[C@@H]1C=CC[C@H](C(=O)O)[C@]1(C)C(=O)O
InChIInChI=1S/C10H14O4/c1-6-4-3-5-7(8(11)12)10(6,2)9(13)14/h3-4,6-7H,5H2,1-2H3,(H,11,12)(H,13,14)/t6-,7-,10-/m1/s1
InChIKeyTUAFRRPWYORNLJ-BRDIYROLSA-N
XLogP1.37
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1,6-dimethylcyclohex-4-ene-1,2-dicarboxylic acid
CID 22262967
1-(1,2,6-trimethylcyclohex-3-en-1-yl)but-2-en-1-one
CID 67528892
(1R,2S,3S,4R)-2-methylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid
CID 98532182
benzene;2,2-dimethylcyclopropane-1-carboxylic acid
CID 144977859
2-(1,5,10,10-tetramethylspiro[5.5]undec-3-en-11-yl)acetic acid
CID 138634112
(1S,2S,3R)-3-methylcyclohex-4-ene-1,2-dicarboxylic acid
CID 98091255
(1R,6S)-6-methoxycarbonyl-6-methylcyclohex-3-ene-1-carboxylic acid
CID 14189885
7-methylbicyclo[2.2.1]heptane-7-carboxylic acid
CID 58749444
2,2-dimethylcyclopentane-1,3-dicarboxylic acid
CID 5315650
1,2-dimethylcyclopent-3-ene-1-carboxamide
CID 175106754
(2R,6S)-6-methyl-1,2,3,6-tetrahydropyridine-2-carboxylic acid
CID 102229940
(2R)-cyclohex-4-ene-1,2-dicarboxylic acid
CID 59116144

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R)-1,6-dimethylcyclohex-4-ene-1,2-dicarboxylic acid?
The IUPAC name of (1R,2S,6R)-1,6-dimethylcyclohex-4-ene-1,2-dicarboxylic acid (CID 124525401) is (1R,2S,6R)-1,6-dimethylcyclohex-4-ene-1,2-dicarboxylic acid.
What is the SMILES notation for (1R,2S,6R)-1,6-dimethylcyclohex-4-ene-1,2-dicarboxylic acid?
The canonical SMILES for (1R,2S,6R)-1,6-dimethylcyclohex-4-ene-1,2-dicarboxylic acid is C[C@@H]1C=CC[C@H](C(=O)O)[C@]1(C)C(=O)O.
What is the InChIKey of (1R,2S,6R)-1,6-dimethylcyclohex-4-ene-1,2-dicarboxylic acid?
The InChIKey is TUAFRRPWYORNLJ-BRDIYROLSA-N. The full InChI is InChI=1S/C10H14O4/c1-6-4-3-5-7(8(11)12)10(6,2)9(13)14/h3-4,6-7H,5H2,1-2H3,(H,11,12)(H,13,14)/t6-,7-,10-/m1/s1.
What are the key properties of (1R,2S,6R)-1,6-dimethylcyclohex-4-ene-1,2-dicarboxylic acid?
(1R,2S,6R)-1,6-dimethylcyclohex-4-ene-1,2-dicarboxylic acid has a molecular weight of 198.22 g/mol, XLogP of 1.37, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R)-1,6-dimethylcyclohex-4-ene-1,2-dicarboxylic acid is sourced from PubChem (CID 124525401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).