3-acetyl-6-methoxycarbonylcyclohex-3-ene-1-carboxylic acid

C11H14O5 — CID 23311935

IUPAC3-acetyl-6-methoxycarbonylcyclohex-3-ene-1-carboxylic acid
SMILESCOC(=O)C1CC=C(C(C)=O)CC1C(=O)O
InChIInChI=1S/C11H14O5/c1-6(12)7-3-4-8(11(15)16-2)9(5-7)10(13)14/h3,8-9H,4-5H2,1-2H3,(H,13,14)
InChIKeyQRIKXXKNWRKJDQ-UHFFFAOYSA-N
MW226.23 g/mol
LogP0.79
Rot. Bonds3

About 3-acetyl-6-methoxycarbonylcyclohex-3-ene-1-carboxylic acid

3-acetyl-6-methoxycarbonylcyclohex-3-ene-1-carboxylic acid (PubChem CID 23311935) has the molecular formula C11H14O5 and a molecular weight of 226.23 g/mol. Its IUPAC name is 3-acetyl-6-methoxycarbonylcyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name3-acetyl-6-methoxycarbonylcyclohex-3-ene-1-carboxylic acid
PubChem CID23311935
Molecular FormulaC11H14O5
Molecular Weight226.23 g/mol
Exact Mass226.08
IUPAC Name3-acetyl-6-methoxycarbonylcyclohex-3-ene-1-carboxylic acid
SMILESCOC(=O)C1CC=C(C(C)=O)CC1C(=O)O
InChIInChI=1S/C11H14O5/c1-6(12)7-3-4-8(11(15)16-2)9(5-7)10(13)14/h3,8-9H,4-5H2,1-2H3,(H,13,14)
InChIKeyQRIKXXKNWRKJDQ-UHFFFAOYSA-N
XLogP0.79
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-acetyl-6-methoxycarbonylcyclohex-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

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-6-methoxycarbonylcyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 3-acetyl-6-methoxycarbonylcyclohex-3-ene-1-carboxylic acid (CID 23311935) is 3-acetyl-6-methoxycarbonylcyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 3-acetyl-6-methoxycarbonylcyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 3-acetyl-6-methoxycarbonylcyclohex-3-ene-1-carboxylic acid is COC(=O)C1CC=C(C(C)=O)CC1C(=O)O.
What is the InChIKey of 3-acetyl-6-methoxycarbonylcyclohex-3-ene-1-carboxylic acid?
The InChIKey is QRIKXXKNWRKJDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O5/c1-6(12)7-3-4-8(11(15)16-2)9(5-7)10(13)14/h3,8-9H,4-5H2,1-2H3,(H,13,14).
What are the key properties of 3-acetyl-6-methoxycarbonylcyclohex-3-ene-1-carboxylic acid?
3-acetyl-6-methoxycarbonylcyclohex-3-ene-1-carboxylic acid has a molecular weight of 226.23 g/mol, XLogP of 0.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-6-methoxycarbonylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 23311935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).