2-[(5-methoxy-4-oxocyclohex-2-en-1-yl)methylidene]-3-oxobutanoic acid

C12H14O5 — CID 123747938

IUPAC2-[(5-methoxy-4-oxocyclohex-2-en-1-yl)methylidene]-3-oxobutanoic acid
SMILESCOC1CC(C=C(C(C)=O)C(=O)O)C=CC1=O
InChIInChI=1S/C12H14O5/c1-7(13)9(12(15)16)5-8-3-4-10(14)11(6-8)17-2/h3-5,8,11H,6H2,1-2H3,(H,15,16)
InChIKeyPTWCGBLWNKTFEV-UHFFFAOYSA-N
MW238.24 g/mol
LogP0.75
Rot. Bonds4

About 2-[(5-methoxy-4-oxocyclohex-2-en-1-yl)methylidene]-3-oxobutanoic acid

2-[(5-methoxy-4-oxocyclohex-2-en-1-yl)methylidene]-3-oxobutanoic acid (PubChem CID 123747938) has the molecular formula C12H14O5 and a molecular weight of 238.24 g/mol. Its IUPAC name is 2-[(5-methoxy-4-oxocyclohex-2-en-1-yl)methylidene]-3-oxobutanoic acid.

Molecular Properties

Compound Name2-[(5-methoxy-4-oxocyclohex-2-en-1-yl)methylidene]-3-oxobutanoic acid
PubChem CID123747938
Molecular FormulaC12H14O5
Molecular Weight238.24 g/mol
Exact Mass238.08
IUPAC Name2-[(5-methoxy-4-oxocyclohex-2-en-1-yl)methylidene]-3-oxobutanoic acid
SMILESCOC1CC(C=C(C(C)=O)C(=O)O)C=CC1=O
InChIInChI=1S/C12H14O5/c1-7(13)9(12(15)16)5-8-3-4-10(14)11(6-8)17-2/h3-5,8,11H,6H2,1-2H3,(H,15,16)
InChIKeyPTWCGBLWNKTFEV-UHFFFAOYSA-N
XLogP0.75
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

CID 53980891
CID 53980891
4-(3-Hydroxyprop-1-enyl)-6-methoxycyclohex-2-en-1-one
CID 54177069
5-Methoxy-6-oxo-3-prop-1-enylcyclohexene-1-carboxylic acid
CID 91099063
5,6-Dihydroxy-2-methyl-7-oxonona-2,8-dienoic acid
CID 175392305
(3R,6R)-3-(2-carboxylato-2-oxoethyl)-6-deuterio-6-hydroxycyclohexa-1,4-diene-1-carboxylate
CID 101397559
(3R,6R)-3-(2-carboxy-2-oxoethyl)-6-deuterio-6-hydroxycyclohexa-1,4-diene-1-carboxylic acid
CID 101397560
3-(5-Methoxy-4-oxocyclohex-2-en-1-yl)prop-2-enoic acid
CID 156963542
Methyl 3-(5-methoxy-4-oxocyclohex-2-en-1-yl)prop-2-enoate
CID 170920133

Frequently Asked Questions

What is the IUPAC name of 2-[(5-methoxy-4-oxocyclohex-2-en-1-yl)methylidene]-3-oxobutanoic acid?
The IUPAC name of 2-[(5-methoxy-4-oxocyclohex-2-en-1-yl)methylidene]-3-oxobutanoic acid (CID 123747938) is 2-[(5-methoxy-4-oxocyclohex-2-en-1-yl)methylidene]-3-oxobutanoic acid.
What is the SMILES notation for 2-[(5-methoxy-4-oxocyclohex-2-en-1-yl)methylidene]-3-oxobutanoic acid?
The canonical SMILES for 2-[(5-methoxy-4-oxocyclohex-2-en-1-yl)methylidene]-3-oxobutanoic acid is COC1CC(C=C(C(C)=O)C(=O)O)C=CC1=O.
What is the InChIKey of 2-[(5-methoxy-4-oxocyclohex-2-en-1-yl)methylidene]-3-oxobutanoic acid?
The InChIKey is PTWCGBLWNKTFEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O5/c1-7(13)9(12(15)16)5-8-3-4-10(14)11(6-8)17-2/h3-5,8,11H,6H2,1-2H3,(H,15,16).
What are the key properties of 2-[(5-methoxy-4-oxocyclohex-2-en-1-yl)methylidene]-3-oxobutanoic acid?
2-[(5-methoxy-4-oxocyclohex-2-en-1-yl)methylidene]-3-oxobutanoic acid has a molecular weight of 238.24 g/mol, XLogP of 0.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methoxy-4-oxocyclohex-2-en-1-yl)methylidene]-3-oxobutanoic acid is sourced from PubChem (CID 123747938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).