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

C9H12O4 — CID 787405

IUPAC(1S,2R)-4-methylcyclohex-4-ene-1,2-dicarboxylic acid
SMILESCC1=CC[C@H](C(=O)O)[C@H](C(=O)O)C1
InChIInChI=1S/C9H12O4/c1-5-2-3-6(8(10)11)7(4-5)9(12)13/h2,6-7H,3-4H2,1H3,(H,10,11)(H,12,13)/t6-,7+/m0/s1
InChIKeyYZPUIHVHPSUCHD-NKWVEPMBSA-N
MW184.19 g/mol
LogP1.13
Rot. Bonds2

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

(1S,2R)-4-methylcyclohex-4-ene-1,2-dicarboxylic acid (PubChem CID 787405) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is (1S,2R)-4-methylcyclohex-4-ene-1,2-dicarboxylic acid.

Molecular Properties

Compound Name(1S,2R)-4-methylcyclohex-4-ene-1,2-dicarboxylic acid
PubChem CID787405
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name(1S,2R)-4-methylcyclohex-4-ene-1,2-dicarboxylic acid
SMILESCC1=CC[C@H](C(=O)O)[C@H](C(=O)O)C1
InChIInChI=1S/C9H12O4/c1-5-2-3-6(8(10)11)7(4-5)9(12)13/h2,6-7H,3-4H2,1H3,(H,10,11)(H,12,13)/t6-,7+/m0/s1
InChIKeyYZPUIHVHPSUCHD-NKWVEPMBSA-N
XLogP1.13
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 51.13
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

Citronellic acid
CID 10402
Tetrahydrophthalic acid
CID 16823
4-Methylcyclohex-4-ene-1,2-dicarboxylic acid
CID 263032
4-Cyclohexene-1,2-dicarboxylic acid, cis-
CID 504243
(R)-(+)-citronellic acid
CID 6999957
3,5-Dimethylcyclohex-4-ene-1,2-dicarboxylic acid
CID 219945
(S)-(-)-Citronellic acid
CID 6999955
3,6-Dimethylcyclohex-4-ene-1,2-dicarboxylic acid
CID 2832711
6-Methoxycarbonyl-3-cyclohexene-1-carboxylic acid
CID 139522
4-Cyclohexene-1,2-dicarboxylic acid, trans-
CID 7045644
4-Methyl-3-cyclohexene-1-carboxylic Acid
CID 20350
2-Hydrogen 1-Methyl (1S,2R)-1,2,3,6-Tetrahydrophthalate
CID 5325907

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-4-methylcyclohex-4-ene-1,2-dicarboxylic acid?
The IUPAC name of (1S,2R)-4-methylcyclohex-4-ene-1,2-dicarboxylic acid (CID 787405) is (1S,2R)-4-methylcyclohex-4-ene-1,2-dicarboxylic acid.
What is the SMILES notation for (1S,2R)-4-methylcyclohex-4-ene-1,2-dicarboxylic acid?
The canonical SMILES for (1S,2R)-4-methylcyclohex-4-ene-1,2-dicarboxylic acid is CC1=CC[C@H](C(=O)O)[C@H](C(=O)O)C1.
What is the InChIKey of (1S,2R)-4-methylcyclohex-4-ene-1,2-dicarboxylic acid?
The InChIKey is YZPUIHVHPSUCHD-NKWVEPMBSA-N. The full InChI is InChI=1S/C9H12O4/c1-5-2-3-6(8(10)11)7(4-5)9(12)13/h2,6-7H,3-4H2,1H3,(H,10,11)(H,12,13)/t6-,7+/m0/s1.
What are the key properties of (1S,2R)-4-methylcyclohex-4-ene-1,2-dicarboxylic acid?
(1S,2R)-4-methylcyclohex-4-ene-1,2-dicarboxylic acid has a molecular weight of 184.19 g/mol, XLogP of 1.13, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-4-methylcyclohex-4-ene-1,2-dicarboxylic acid is sourced from PubChem (CID 787405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).