6-methoxycarbonyl-2,4-dimethylcyclohex-3-ene-1-carboxylic acid

C11H16O4 — CID 2867460

IUPAC6-methoxycarbonyl-2,4-dimethylcyclohex-3-ene-1-carboxylic acid
SMILESCOC(=O)C1CC(C)=CC(C)C1C(=O)O
InChIInChI=1S/C11H16O4/c1-6-4-7(2)9(10(12)13)8(5-6)11(14)15-3/h4,7-9H,5H2,1-3H3,(H,12,13)
InChIKeyCXSSUKMQLDUVRC-UHFFFAOYSA-N
MW212.24 g/mol
LogP1.46
Rot. Bonds2

About 6-methoxycarbonyl-2,4-dimethylcyclohex-3-ene-1-carboxylic acid

6-methoxycarbonyl-2,4-dimethylcyclohex-3-ene-1-carboxylic acid (PubChem CID 2867460) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is 6-methoxycarbonyl-2,4-dimethylcyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-methoxycarbonyl-2,4-dimethylcyclohex-3-ene-1-carboxylic acid
PubChem CID2867460
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name6-methoxycarbonyl-2,4-dimethylcyclohex-3-ene-1-carboxylic acid
SMILESCOC(=O)C1CC(C)=CC(C)C1C(=O)O
InChIInChI=1S/C11H16O4/c1-6-4-7(2)9(10(12)13)8(5-6)11(14)15-3/h4,7-9H,5H2,1-3H3,(H,12,13)
InChIKeyCXSSUKMQLDUVRC-UHFFFAOYSA-N
XLogP1.46
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 6-methoxycarbonyl-2,4-dimethylcyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-methoxycarbonyl-2,4-dimethylcyclohex-3-ene-1-carboxylic acid (CID 2867460) is 6-methoxycarbonyl-2,4-dimethylcyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-methoxycarbonyl-2,4-dimethylcyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-methoxycarbonyl-2,4-dimethylcyclohex-3-ene-1-carboxylic acid is COC(=O)C1CC(C)=CC(C)C1C(=O)O.
What is the InChIKey of 6-methoxycarbonyl-2,4-dimethylcyclohex-3-ene-1-carboxylic acid?
The InChIKey is CXSSUKMQLDUVRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4/c1-6-4-7(2)9(10(12)13)8(5-6)11(14)15-3/h4,7-9H,5H2,1-3H3,(H,12,13).
What are the key properties of 6-methoxycarbonyl-2,4-dimethylcyclohex-3-ene-1-carboxylic acid?
6-methoxycarbonyl-2,4-dimethylcyclohex-3-ene-1-carboxylic acid has a molecular weight of 212.24 g/mol, XLogP of 1.46, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxycarbonyl-2,4-dimethylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 2867460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).