6-ethoxycarbonyl-4,5,5-trimethylcyclohex-3-ene-1-carboxylic acid

C13H20O4 — CID 101087423

IUPAC6-ethoxycarbonyl-4,5,5-trimethylcyclohex-3-ene-1-carboxylic acid
SMILESCCOC(=O)C1C(C(=O)O)CC=C(C)C1(C)C
InChIInChI=1S/C13H20O4/c1-5-17-12(16)10-9(11(14)15)7-6-8(2)13(10,3)4/h6,9-10H,5,7H2,1-4H3,(H,14,15)
InChIKeySSGWRNIZPMCUCO-UHFFFAOYSA-N
MW240.30 g/mol
LogP2.24
Rot. Bonds3

About 6-ethoxycarbonyl-4,5,5-trimethylcyclohex-3-ene-1-carboxylic acid

6-ethoxycarbonyl-4,5,5-trimethylcyclohex-3-ene-1-carboxylic acid (PubChem CID 101087423) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is 6-ethoxycarbonyl-4,5,5-trimethylcyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-ethoxycarbonyl-4,5,5-trimethylcyclohex-3-ene-1-carboxylic acid
PubChem CID101087423
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Name6-ethoxycarbonyl-4,5,5-trimethylcyclohex-3-ene-1-carboxylic acid
SMILESCCOC(=O)C1C(C(=O)O)CC=C(C)C1(C)C
InChIInChI=1S/C13H20O4/c1-5-17-12(16)10-9(11(14)15)7-6-8(2)13(10,3)4/h6,9-10H,5,7H2,1-4H3,(H,14,15)
InChIKeySSGWRNIZPMCUCO-UHFFFAOYSA-N
XLogP2.24
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.24
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-ethoxycarbonyl-4,5,5-trimethylcyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-ethoxycarbonyl-4,5,5-trimethylcyclohex-3-ene-1-carboxylic acid (CID 101087423) is 6-ethoxycarbonyl-4,5,5-trimethylcyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-ethoxycarbonyl-4,5,5-trimethylcyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-ethoxycarbonyl-4,5,5-trimethylcyclohex-3-ene-1-carboxylic acid is CCOC(=O)C1C(C(=O)O)CC=C(C)C1(C)C.
What is the InChIKey of 6-ethoxycarbonyl-4,5,5-trimethylcyclohex-3-ene-1-carboxylic acid?
The InChIKey is SSGWRNIZPMCUCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O4/c1-5-17-12(16)10-9(11(14)15)7-6-8(2)13(10,3)4/h6,9-10H,5,7H2,1-4H3,(H,14,15).
What are the key properties of 6-ethoxycarbonyl-4,5,5-trimethylcyclohex-3-ene-1-carboxylic acid?
6-ethoxycarbonyl-4,5,5-trimethylcyclohex-3-ene-1-carboxylic acid has a molecular weight of 240.30 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxycarbonyl-4,5,5-trimethylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 101087423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).