3-ethoxy-2-[[(1R)-1-ethoxycarbonylcyclohex-3-en-1-yl]methyl]-3-oxopropanoic acid

C15H22O6 — CID 134834592

IUPAC3-ethoxy-2-[[(1R)-1-ethoxycarbonylcyclohex-3-en-1-yl]methyl]-3-oxopropanoic acid
SMILESCCOC(=O)C(C[C@]1(C(=O)OCC)CC=CCC1)C(=O)O
InChIInChI=1S/C15H22O6/c1-3-20-13(18)11(12(16)17)10-15(14(19)21-4-2)8-6-5-7-9-15/h5-6,11H,3-4,7-10H2,1-2H3,(H,16,17)/t11?,15-/m0/s1
InChIKeyZHFWPFHKOYGQMS-MHTVFEQDSA-N
MW298.34 g/mol
LogP1.93
Rot. Bonds7

About 3-ethoxy-2-[[(1R)-1-ethoxycarbonylcyclohex-3-en-1-yl]methyl]-3-oxopropanoic acid

3-ethoxy-2-[[(1R)-1-ethoxycarbonylcyclohex-3-en-1-yl]methyl]-3-oxopropanoic acid (PubChem CID 134834592) has the molecular formula C15H22O6 and a molecular weight of 298.34 g/mol. Its IUPAC name is 3-ethoxy-2-[[(1R)-1-ethoxycarbonylcyclohex-3-en-1-yl]methyl]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-ethoxy-2-[[(1R)-1-ethoxycarbonylcyclohex-3-en-1-yl]methyl]-3-oxopropanoic acid
PubChem CID134834592
Molecular FormulaC15H22O6
Molecular Weight298.34 g/mol
Exact Mass298.14
IUPAC Name3-ethoxy-2-[[(1R)-1-ethoxycarbonylcyclohex-3-en-1-yl]methyl]-3-oxopropanoic acid
SMILESCCOC(=O)C(C[C@]1(C(=O)OCC)CC=CCC1)C(=O)O
InChIInChI=1S/C15H22O6/c1-3-20-13(18)11(12(16)17)10-15(14(19)21-4-2)8-6-5-7-9-15/h5-6,11H,3-4,7-10H2,1-2H3,(H,16,17)/t11?,15-/m0/s1
InChIKeyZHFWPFHKOYGQMS-MHTVFEQDSA-N
XLogP1.93
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-ethoxy-2-[[(1R)-1-ethoxycarbonylcyclohex-3-en-1-yl]methyl]-3-oxopropanoic 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

2-(2-Cyclohexen-1-yl)-2-methylmalonic acid
CID 54035433
2-[3-[(Z)-octadec-9-enoyl]oxypropyl]propanedioic acid
CID 156017348
3-[(1S,6R)-6-(acetyloxymethyl)-6-ethoxycarbonylcyclohex-2-en-1-yl]propanoic acid
CID 10637797
3-[(1S,6R)-6-ethoxycarbonyl-6-(hydroxymethyl)cyclohex-2-en-1-yl]propanoic acid
CID 10729753
Diethyl (cyclohex-2-en-1-yl)propanedioate
CID 237534
methyl (1S,2S)-2-(2-ethoxy-2-oxoethyl)-1-methylcyclohex-3-ene-1-carboxylate
CID 11557763
2-[(1R,4R)-4-(4-methoxy-3-methoxycarbonyl-4-oxobutyl)cyclohex-2-en-1-yl]acetic acid
CID 11580254
2-[(1S,4R)-4-(4-methoxy-3-methoxycarbonyl-4-oxobutyl)cyclohex-2-en-1-yl]acetic acid
CID 101373745
methyl (1R,2R)-1-(acetyloxymethyl)-2-(2-methoxy-2-oxoethyl)cyclohex-3-ene-1-carboxylate
CID 134980032
sodium 2-[(1S,6R)-6-(acetyloxymethyl)-6-methoxycarbonylcyclohex-2-en-1-yl]acetate
CID 134980234
sodium 2-[(1R,6R)-6-(acetyloxymethyl)-6-methoxycarbonylcyclohex-2-en-1-yl]acetate
CID 134980311
methyl (1R,2S)-1-(acetyloxymethyl)-2-(2-methoxy-2-oxoethyl)cyclohex-3-ene-1-carboxylate
CID 134980408

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-2-[[(1R)-1-ethoxycarbonylcyclohex-3-en-1-yl]methyl]-3-oxopropanoic acid?
The IUPAC name of 3-ethoxy-2-[[(1R)-1-ethoxycarbonylcyclohex-3-en-1-yl]methyl]-3-oxopropanoic acid (CID 134834592) is 3-ethoxy-2-[[(1R)-1-ethoxycarbonylcyclohex-3-en-1-yl]methyl]-3-oxopropanoic acid.
What is the SMILES notation for 3-ethoxy-2-[[(1R)-1-ethoxycarbonylcyclohex-3-en-1-yl]methyl]-3-oxopropanoic acid?
The canonical SMILES for 3-ethoxy-2-[[(1R)-1-ethoxycarbonylcyclohex-3-en-1-yl]methyl]-3-oxopropanoic acid is CCOC(=O)C(C[C@]1(C(=O)OCC)CC=CCC1)C(=O)O.
What is the InChIKey of 3-ethoxy-2-[[(1R)-1-ethoxycarbonylcyclohex-3-en-1-yl]methyl]-3-oxopropanoic acid?
The InChIKey is ZHFWPFHKOYGQMS-MHTVFEQDSA-N. The full InChI is InChI=1S/C15H22O6/c1-3-20-13(18)11(12(16)17)10-15(14(19)21-4-2)8-6-5-7-9-15/h5-6,11H,3-4,7-10H2,1-2H3,(H,16,17)/t11?,15-/m0/s1.
What are the key properties of 3-ethoxy-2-[[(1R)-1-ethoxycarbonylcyclohex-3-en-1-yl]methyl]-3-oxopropanoic acid?
3-ethoxy-2-[[(1R)-1-ethoxycarbonylcyclohex-3-en-1-yl]methyl]-3-oxopropanoic acid has a molecular weight of 298.34 g/mol, XLogP of 1.93, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-2-[[(1R)-1-ethoxycarbonylcyclohex-3-en-1-yl]methyl]-3-oxopropanoic acid is sourced from PubChem (CID 134834592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).