6-ethoxycarbonylcyclohex-3-ene-1-carboxylic acid

C10H14O4 — CID 15278648

IUPAC6-ethoxycarbonylcyclohex-3-ene-1-carboxylic acid
SMILESCCOC(=O)C1CC=CCC1C(=O)O
InChIInChI=1S/C10H14O4/c1-2-14-10(13)8-6-4-3-5-7(8)9(11)12/h3-4,7-8H,2,5-6H2,1H3,(H,11,12)
InChIKeyVGBBENDOHKFOOL-UHFFFAOYSA-N
MW198.22 g/mol
LogP1.22
Rot. Bonds3

About 6-ethoxycarbonylcyclohex-3-ene-1-carboxylic acid

6-ethoxycarbonylcyclohex-3-ene-1-carboxylic acid (PubChem CID 15278648) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is 6-ethoxycarbonylcyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-ethoxycarbonylcyclohex-3-ene-1-carboxylic acid
PubChem CID15278648
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name6-ethoxycarbonylcyclohex-3-ene-1-carboxylic acid
SMILESCCOC(=O)C1CC=CCC1C(=O)O
InChIInChI=1S/C10H14O4/c1-2-14-10(13)8-6-4-3-5-7(8)9(11)12/h3-4,7-8H,2,5-6H2,1H3,(H,11,12)
InChIKeyVGBBENDOHKFOOL-UHFFFAOYSA-N
XLogP1.22
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-ethoxycarbonylcyclohex-3-ene-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Tetrahydrophthalic acid
CID 16823
4-Cyclohexene-1,2-dicarboxylic acid, 1,2-dimethyl ester
CID 24124
4-Methylcyclohex-4-ene-1,2-dicarboxylic acid
CID 263032
4-Cyclohexene-1,2-dicarboxylic acid, cis-
CID 504243
2-(2-Octen-1-yl)butanedioic acid
CID 3080890
1,2-Bis(2-ethylhexyl) 4-cyclohexene-1,2-dicarboxylate
CID 520413
6-Methylcyclohex-3-ene-1-carboxylic acid
CID 221278
3-Cyclohexene-1-carboxylic acid, ethyl ester
CID 85803
3,6-Dimethylcyclohex-4-ene-1,2-dicarboxylic acid
CID 2832711
1,2-Di-2-propen-1-yl 4-cyclohexene-1,2-dicarboxylate
CID 101155
2-Methylcyclohex-3-ene-1-carboxylic acid
CID 199676
6-Methoxycarbonyl-3-cyclohexene-1-carboxylic acid
CID 139522

Frequently Asked Questions

What is the IUPAC name of 6-ethoxycarbonylcyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-ethoxycarbonylcyclohex-3-ene-1-carboxylic acid (CID 15278648) is 6-ethoxycarbonylcyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-ethoxycarbonylcyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-ethoxycarbonylcyclohex-3-ene-1-carboxylic acid is CCOC(=O)C1CC=CCC1C(=O)O.
What is the InChIKey of 6-ethoxycarbonylcyclohex-3-ene-1-carboxylic acid?
The InChIKey is VGBBENDOHKFOOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4/c1-2-14-10(13)8-6-4-3-5-7(8)9(11)12/h3-4,7-8H,2,5-6H2,1H3,(H,11,12).
What are the key properties of 6-ethoxycarbonylcyclohex-3-ene-1-carboxylic acid?
6-ethoxycarbonylcyclohex-3-ene-1-carboxylic acid has a molecular weight of 198.22 g/mol, XLogP of 1.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxycarbonylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 15278648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).