(1R,2S)-3,3,5-trimethylcyclohex-4-ene-1,2-dicarboxylic acid

C11H16O4 — CID 686718

IUPAC(1R,2S)-3,3,5-trimethylcyclohex-4-ene-1,2-dicarboxylic acid
SMILESCC1=CC(C)(C)[C@@H](C(=O)O)[C@H](C(=O)O)C1
InChIInChI=1S/C11H16O4/c1-6-4-7(9(12)13)8(10(14)15)11(2,3)5-6/h5,7-8H,4H2,1-3H3,(H,12,13)(H,14,15)/t7-,8-/m1/s1
InChIKeyFXRAOARZHSCPPN-HTQZYQBOSA-N
MW212.24 g/mol
LogP1.76
Rot. Bonds2

About (1R,2S)-3,3,5-trimethylcyclohex-4-ene-1,2-dicarboxylic acid

(1R,2S)-3,3,5-trimethylcyclohex-4-ene-1,2-dicarboxylic acid (PubChem CID 686718) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is (1R,2S)-3,3,5-trimethylcyclohex-4-ene-1,2-dicarboxylic acid.

Molecular Properties

Compound Name(1R,2S)-3,3,5-trimethylcyclohex-4-ene-1,2-dicarboxylic acid
PubChem CID686718
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name(1R,2S)-3,3,5-trimethylcyclohex-4-ene-1,2-dicarboxylic acid
SMILESCC1=CC(C)(C)[C@@H](C(=O)O)[C@H](C(=O)O)C1
InChIInChI=1S/C11H16O4/c1-6-4-7(9(12)13)8(10(14)15)11(2,3)5-6/h5,7-8H,4H2,1-3H3,(H,12,13)(H,14,15)/t7-,8-/m1/s1
InChIKeyFXRAOARZHSCPPN-HTQZYQBOSA-N
XLogP1.76
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S)-3,3,5-trimethylcyclohex-4-ene-1,2-dicarboxylic acid?
The IUPAC name of (1R,2S)-3,3,5-trimethylcyclohex-4-ene-1,2-dicarboxylic acid (CID 686718) is (1R,2S)-3,3,5-trimethylcyclohex-4-ene-1,2-dicarboxylic acid.
What is the SMILES notation for (1R,2S)-3,3,5-trimethylcyclohex-4-ene-1,2-dicarboxylic acid?
The canonical SMILES for (1R,2S)-3,3,5-trimethylcyclohex-4-ene-1,2-dicarboxylic acid is CC1=CC(C)(C)[C@@H](C(=O)O)[C@H](C(=O)O)C1.
What is the InChIKey of (1R,2S)-3,3,5-trimethylcyclohex-4-ene-1,2-dicarboxylic acid?
The InChIKey is FXRAOARZHSCPPN-HTQZYQBOSA-N. The full InChI is InChI=1S/C11H16O4/c1-6-4-7(9(12)13)8(10(14)15)11(2,3)5-6/h5,7-8H,4H2,1-3H3,(H,12,13)(H,14,15)/t7-,8-/m1/s1.
What are the key properties of (1R,2S)-3,3,5-trimethylcyclohex-4-ene-1,2-dicarboxylic acid?
(1R,2S)-3,3,5-trimethylcyclohex-4-ene-1,2-dicarboxylic acid has a molecular weight of 212.24 g/mol, XLogP of 1.76, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-3,3,5-trimethylcyclohex-4-ene-1,2-dicarboxylic acid is sourced from PubChem (CID 686718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).