5-methoxy-6-oxo-3-prop-1-enylcyclohexene-1-carboxylic acid

C11H14O4 — CID 91099063

IUPAC5-methoxy-6-oxo-3-prop-1-enylcyclohexene-1-carboxylic acid
SMILESCC=CC1C=C(C(=O)O)C(=O)C(OC)C1
InChIInChI=1S/C11H14O4/c1-3-4-7-5-8(11(13)14)10(12)9(6-7)15-2/h3-5,7,9H,6H2,1-2H3,(H,13,14)
InChIKeyJZSXVJHDQWRTAT-UHFFFAOYSA-N
MW210.23 g/mol
LogP1.18
Rot. Bonds3

About 5-methoxy-6-oxo-3-prop-1-enylcyclohexene-1-carboxylic acid

5-methoxy-6-oxo-3-prop-1-enylcyclohexene-1-carboxylic acid (PubChem CID 91099063) has the molecular formula C11H14O4 and a molecular weight of 210.23 g/mol. Its IUPAC name is 5-methoxy-6-oxo-3-prop-1-enylcyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name5-methoxy-6-oxo-3-prop-1-enylcyclohexene-1-carboxylic acid
PubChem CID91099063
Molecular FormulaC11H14O4
Molecular Weight210.23 g/mol
Exact Mass210.09
IUPAC Name5-methoxy-6-oxo-3-prop-1-enylcyclohexene-1-carboxylic acid
SMILESCC=CC1C=C(C(=O)O)C(=O)C(OC)C1
InChIInChI=1S/C11H14O4/c1-3-4-7-5-8(11(13)14)10(12)9(6-7)15-2/h3-5,7,9H,6H2,1-2H3,(H,13,14)
InChIKeyJZSXVJHDQWRTAT-UHFFFAOYSA-N
XLogP1.18
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

[5-Hydroxy-3-(hydroxymethyl)-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl] 3-methylpentanoate
CID 45359639
[5-Hydroxy-3-(hydroxymethyl)-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl] 3-methylbutanoate
CID 45360085
Dimethyl 6-hydroxy-3-oxocyclohexene-1,4-dicarboxylate
CID 56981812
5-Hydroxy-4-methyl-3-oxocyclohexene-1-carboxylic acid
CID 66679633
2-[(5-Methoxy-4-oxocyclohex-2-en-1-yl)methylidene]-3-oxobutanoic acid
CID 123747938
ethyl (E)-2-(3-hydroxy-5-oxocyclopenten-1-yl)hept-3-enoate
CID 140332630
5-Hydroxy-3-methylcyclohexene-1-carboxylic acid
CID 144021089
4-Acetyl-5-methoxycyclohexene-1-carboxylic acid
CID 163901559
[(1R,5S,6S)-5-hydroxy-3-(hydroxymethyl)-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl] (3R)-3-methylpentanoate
CID 38355334
[(1R,5S,6S)-5-hydroxy-3-(hydroxymethyl)-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl] (3S)-3-methylpentanoate
CID 38355337
[(1S,5S,6S)-5-hydroxy-3-(hydroxymethyl)-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl] (3R)-3-methylpentanoate
CID 38355341
[(1S,5S,6S)-5-hydroxy-3-(hydroxymethyl)-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl] (3S)-3-methylpentanoate
CID 38355345

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-6-oxo-3-prop-1-enylcyclohexene-1-carboxylic acid?
The IUPAC name of 5-methoxy-6-oxo-3-prop-1-enylcyclohexene-1-carboxylic acid (CID 91099063) is 5-methoxy-6-oxo-3-prop-1-enylcyclohexene-1-carboxylic acid.
What is the SMILES notation for 5-methoxy-6-oxo-3-prop-1-enylcyclohexene-1-carboxylic acid?
The canonical SMILES for 5-methoxy-6-oxo-3-prop-1-enylcyclohexene-1-carboxylic acid is CC=CC1C=C(C(=O)O)C(=O)C(OC)C1.
What is the InChIKey of 5-methoxy-6-oxo-3-prop-1-enylcyclohexene-1-carboxylic acid?
The InChIKey is JZSXVJHDQWRTAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O4/c1-3-4-7-5-8(11(13)14)10(12)9(6-7)15-2/h3-5,7,9H,6H2,1-2H3,(H,13,14).
What are the key properties of 5-methoxy-6-oxo-3-prop-1-enylcyclohexene-1-carboxylic acid?
5-methoxy-6-oxo-3-prop-1-enylcyclohexene-1-carboxylic acid has a molecular weight of 210.23 g/mol, XLogP of 1.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-6-oxo-3-prop-1-enylcyclohexene-1-carboxylic acid is sourced from PubChem (CID 91099063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).