3-[4-(1-hydroxycyclohexanecarbonyl)-5-(oxomethylidene)cyclohexa-1,3-dien-1-yl]propanoic acid

C17H20O5 — CID 54227747

IUPAC3-[4-(1-hydroxycyclohexanecarbonyl)-5-(oxomethylidene)cyclohexa-1,3-dien-1-yl]propanoic acid
SMILESO=C=C1CC(CCC(=O)O)=CC=C1C(=O)C1(O)CCCCC1
InChIInChI=1S/C17H20O5/c18-11-13-10-12(5-7-15(19)20)4-6-14(13)16(21)17(22)8-2-1-3-9-17/h4,6,22H,1-3,5,7-10H2,(H,19,20)
InChIKeyQHBFIVVTSRYLEZ-UHFFFAOYSA-N
MW304.34 g/mol
LogP2.13
Rot. Bonds5

About 3-[4-(1-hydroxycyclohexanecarbonyl)-5-(oxomethylidene)cyclohexa-1,3-dien-1-yl]propanoic acid

3-[4-(1-hydroxycyclohexanecarbonyl)-5-(oxomethylidene)cyclohexa-1,3-dien-1-yl]propanoic acid (PubChem CID 54227747) has the molecular formula C17H20O5 and a molecular weight of 304.34 g/mol. Its IUPAC name is 3-[4-(1-hydroxycyclohexanecarbonyl)-5-(oxomethylidene)cyclohexa-1,3-dien-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(1-hydroxycyclohexanecarbonyl)-5-(oxomethylidene)cyclohexa-1,3-dien-1-yl]propanoic acid
PubChem CID54227747
Molecular FormulaC17H20O5
Molecular Weight304.34 g/mol
Exact Mass304.13
IUPAC Name3-[4-(1-hydroxycyclohexanecarbonyl)-5-(oxomethylidene)cyclohexa-1,3-dien-1-yl]propanoic acid
SMILESO=C=C1CC(CCC(=O)O)=CC=C1C(=O)C1(O)CCCCC1
InChIInChI=1S/C17H20O5/c18-11-13-10-12(5-7-15(19)20)4-6-14(13)16(21)17(22)8-2-1-3-9-17/h4,6,22H,1-3,5,7-10H2,(H,19,20)
InChIKeyQHBFIVVTSRYLEZ-UHFFFAOYSA-N
XLogP2.13
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[4-(1-hydroxycyclohexanecarbonyl)-5-(oxomethylidene)cyclohexa-1,3-dien-1-yl]propanoic 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-[4-(1-hydroxycyclohexanecarbonyl)-5-(oxomethylidene)cyclohexa-1,3-dien-1-yl]propanoic acid?
The IUPAC name of 3-[4-(1-hydroxycyclohexanecarbonyl)-5-(oxomethylidene)cyclohexa-1,3-dien-1-yl]propanoic acid (CID 54227747) is 3-[4-(1-hydroxycyclohexanecarbonyl)-5-(oxomethylidene)cyclohexa-1,3-dien-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-(1-hydroxycyclohexanecarbonyl)-5-(oxomethylidene)cyclohexa-1,3-dien-1-yl]propanoic acid?
The canonical SMILES for 3-[4-(1-hydroxycyclohexanecarbonyl)-5-(oxomethylidene)cyclohexa-1,3-dien-1-yl]propanoic acid is O=C=C1CC(CCC(=O)O)=CC=C1C(=O)C1(O)CCCCC1.
What is the InChIKey of 3-[4-(1-hydroxycyclohexanecarbonyl)-5-(oxomethylidene)cyclohexa-1,3-dien-1-yl]propanoic acid?
The InChIKey is QHBFIVVTSRYLEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O5/c18-11-13-10-12(5-7-15(19)20)4-6-14(13)16(21)17(22)8-2-1-3-9-17/h4,6,22H,1-3,5,7-10H2,(H,19,20).
What are the key properties of 3-[4-(1-hydroxycyclohexanecarbonyl)-5-(oxomethylidene)cyclohexa-1,3-dien-1-yl]propanoic acid?
3-[4-(1-hydroxycyclohexanecarbonyl)-5-(oxomethylidene)cyclohexa-1,3-dien-1-yl]propanoic acid has a molecular weight of 304.34 g/mol, XLogP of 2.13, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1-hydroxycyclohexanecarbonyl)-5-(oxomethylidene)cyclohexa-1,3-dien-1-yl]propanoic acid is sourced from PubChem (CID 54227747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).