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

C8H10O4 — CID 504243

IUPAC(1R,2S)-cyclohex-4-ene-1,2-dicarboxylic acid
SMILESO=C(O)[C@H]1CC=CC[C@H]1C(=O)O
InChIInChI=1S/C8H10O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-2,5-6H,3-4H2,(H,9,10)(H,11,12)/t5-,6+
InChIKeyILUAAIDVFMVTAU-OLQVQODUSA-N
MW170.16 g/mol
LogP0.74
Rot. Bonds2

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

(1R,2S)-cyclohex-4-ene-1,2-dicarboxylic acid (PubChem CID 504243) has the molecular formula C8H10O4 and a molecular weight of 170.16 g/mol. Its IUPAC name is (1R,2S)-cyclohex-4-ene-1,2-dicarboxylic acid.

Molecular Properties

Compound Name(1R,2S)-cyclohex-4-ene-1,2-dicarboxylic acid
PubChem CID504243
Molecular FormulaC8H10O4
Molecular Weight170.16 g/mol
Exact Mass170.06
IUPAC Name(1R,2S)-cyclohex-4-ene-1,2-dicarboxylic acid
SMILESO=C(O)[C@H]1CC=CC[C@H]1C(=O)O
InChIInChI=1S/C8H10O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-2,5-6H,3-4H2,(H,9,10)(H,11,12)/t5-,6+
InChIKeyILUAAIDVFMVTAU-OLQVQODUSA-N
XLogP0.74
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.16
LogP ≤ 50.74
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

Tetrahydrophthalic acid
CID 16823
4-Cyclohexene-1,2-dicarboxylic acid, 1,2-dimethyl ester
CID 24124
3-Cyclohexene-1-carboxylic acid
CID 20903
4-Methylcyclohex-4-ene-1,2-dicarboxylic acid
CID 263032
6-Methylcyclohex-3-ene-1-carboxylic acid
CID 221278
3,5-Dimethylcyclohex-4-ene-1,2-dicarboxylic acid
CID 219945
3,6-Dimethylcyclohex-4-ene-1,2-dicarboxylic acid
CID 2832711
2-Methylcyclohex-3-ene-1-carboxylic acid
CID 199676
6-Methoxycarbonyl-3-cyclohexene-1-carboxylic acid
CID 139522
4-Cyclohexene-1,2-dicarboxylic acid, trans-
CID 7045644
(S)-(-)-3-Cyclohexene-1-carboxylic Acid
CID 7128364
(R)-Cyclohex-3-enecarboxylic acid
CID 736697

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-cyclohex-4-ene-1,2-dicarboxylic acid?
The IUPAC name of (1R,2S)-cyclohex-4-ene-1,2-dicarboxylic acid (CID 504243) is (1R,2S)-cyclohex-4-ene-1,2-dicarboxylic acid.
What is the SMILES notation for (1R,2S)-cyclohex-4-ene-1,2-dicarboxylic acid?
The canonical SMILES for (1R,2S)-cyclohex-4-ene-1,2-dicarboxylic acid is O=C(O)[C@H]1CC=CC[C@H]1C(=O)O.
What is the InChIKey of (1R,2S)-cyclohex-4-ene-1,2-dicarboxylic acid?
The InChIKey is ILUAAIDVFMVTAU-OLQVQODUSA-N. The full InChI is InChI=1S/C8H10O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-2,5-6H,3-4H2,(H,9,10)(H,11,12)/t5-,6+.
What are the key properties of (1R,2S)-cyclohex-4-ene-1,2-dicarboxylic acid?
(1R,2S)-cyclohex-4-ene-1,2-dicarboxylic acid has a molecular weight of 170.16 g/mol, XLogP of 0.74, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-cyclohex-4-ene-1,2-dicarboxylic acid is sourced from PubChem (CID 504243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).