3-(1-methoxycarbonylcyclohexa-2,5-dien-1-yl)-2-oxopropanoic acid

C11H12O5 — CID 167077111

IUPAC3-(1-methoxycarbonylcyclohexa-2,5-dien-1-yl)-2-oxopropanoic acid
SMILESCOC(=O)C1(CC(=O)C(=O)O)C=CCC=C1
InChIInChI=1S/C11H12O5/c1-16-10(15)11(5-3-2-4-6-11)7-8(12)9(13)14/h3-6H,2,7H2,1H3,(H,13,14)
InChIKeyBEWDPZRIALWAIJ-UHFFFAOYSA-N
MW224.21 g/mol
LogP0.71
Rot. Bonds4

About 3-(1-methoxycarbonylcyclohexa-2,5-dien-1-yl)-2-oxopropanoic acid

3-(1-methoxycarbonylcyclohexa-2,5-dien-1-yl)-2-oxopropanoic acid (PubChem CID 167077111) has the molecular formula C11H12O5 and a molecular weight of 224.21 g/mol. Its IUPAC name is 3-(1-methoxycarbonylcyclohexa-2,5-dien-1-yl)-2-oxopropanoic acid.

Molecular Properties

Compound Name3-(1-methoxycarbonylcyclohexa-2,5-dien-1-yl)-2-oxopropanoic acid
PubChem CID167077111
Molecular FormulaC11H12O5
Molecular Weight224.21 g/mol
Exact Mass224.07
IUPAC Name3-(1-methoxycarbonylcyclohexa-2,5-dien-1-yl)-2-oxopropanoic acid
SMILESCOC(=O)C1(CC(=O)C(=O)O)C=CCC=C1
InChIInChI=1S/C11H12O5/c1-16-10(15)11(5-3-2-4-6-11)7-8(12)9(13)14/h3-6H,2,7H2,1H3,(H,13,14)
InChIKeyBEWDPZRIALWAIJ-UHFFFAOYSA-N
XLogP0.71
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.21
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1-methoxycarbonylcyclohexa-2,5-dien-1-yl)-2-oxopropanoic acid?
The IUPAC name of 3-(1-methoxycarbonylcyclohexa-2,5-dien-1-yl)-2-oxopropanoic acid (CID 167077111) is 3-(1-methoxycarbonylcyclohexa-2,5-dien-1-yl)-2-oxopropanoic acid.
What is the SMILES notation for 3-(1-methoxycarbonylcyclohexa-2,5-dien-1-yl)-2-oxopropanoic acid?
The canonical SMILES for 3-(1-methoxycarbonylcyclohexa-2,5-dien-1-yl)-2-oxopropanoic acid is COC(=O)C1(CC(=O)C(=O)O)C=CCC=C1.
What is the InChIKey of 3-(1-methoxycarbonylcyclohexa-2,5-dien-1-yl)-2-oxopropanoic acid?
The InChIKey is BEWDPZRIALWAIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O5/c1-16-10(15)11(5-3-2-4-6-11)7-8(12)9(13)14/h3-6H,2,7H2,1H3,(H,13,14).
What are the key properties of 3-(1-methoxycarbonylcyclohexa-2,5-dien-1-yl)-2-oxopropanoic acid?
3-(1-methoxycarbonylcyclohexa-2,5-dien-1-yl)-2-oxopropanoic acid has a molecular weight of 224.21 g/mol, XLogP of 0.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methoxycarbonylcyclohexa-2,5-dien-1-yl)-2-oxopropanoic acid is sourced from PubChem (CID 167077111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).