2-[4-(oxomethylidene)cyclohexa-1,5-dien-1-yl]oxypentanoic acid

C12H14O4 — CID 141238413

IUPAC2-[4-(oxomethylidene)cyclohexa-1,5-dien-1-yl]oxypentanoic acid
SMILESCCCC(OC1=CCC(=C=O)C=C1)C(=O)O
InChIInChI=1S/C12H14O4/c1-2-3-11(12(14)15)16-10-6-4-9(8-13)5-7-10/h4,6-7,11H,2-3,5H2,1H3,(H,14,15)
InChIKeyBHTXIHGEHRJBQR-UHFFFAOYSA-N
MW222.24 g/mol
LogP1.86
Rot. Bonds5

About 2-[4-(oxomethylidene)cyclohexa-1,5-dien-1-yl]oxypentanoic acid

2-[4-(oxomethylidene)cyclohexa-1,5-dien-1-yl]oxypentanoic acid (PubChem CID 141238413) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is 2-[4-(oxomethylidene)cyclohexa-1,5-dien-1-yl]oxypentanoic acid.

Molecular Properties

Compound Name2-[4-(oxomethylidene)cyclohexa-1,5-dien-1-yl]oxypentanoic acid
PubChem CID141238413
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name2-[4-(oxomethylidene)cyclohexa-1,5-dien-1-yl]oxypentanoic acid
SMILESCCCC(OC1=CCC(=C=O)C=C1)C(=O)O
InChIInChI=1S/C12H14O4/c1-2-3-11(12(14)15)16-10-6-4-9(8-13)5-7-10/h4,6-7,11H,2-3,5H2,1H3,(H,14,15)
InChIKeyBHTXIHGEHRJBQR-UHFFFAOYSA-N
XLogP1.86
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(oxomethylidene)cyclohexa-1,5-dien-1-yl]oxypentanoic acid?
The IUPAC name of 2-[4-(oxomethylidene)cyclohexa-1,5-dien-1-yl]oxypentanoic acid (CID 141238413) is 2-[4-(oxomethylidene)cyclohexa-1,5-dien-1-yl]oxypentanoic acid.
What is the SMILES notation for 2-[4-(oxomethylidene)cyclohexa-1,5-dien-1-yl]oxypentanoic acid?
The canonical SMILES for 2-[4-(oxomethylidene)cyclohexa-1,5-dien-1-yl]oxypentanoic acid is CCCC(OC1=CCC(=C=O)C=C1)C(=O)O.
What is the InChIKey of 2-[4-(oxomethylidene)cyclohexa-1,5-dien-1-yl]oxypentanoic acid?
The InChIKey is BHTXIHGEHRJBQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c1-2-3-11(12(14)15)16-10-6-4-9(8-13)5-7-10/h4,6-7,11H,2-3,5H2,1H3,(H,14,15).
What are the key properties of 2-[4-(oxomethylidene)cyclohexa-1,5-dien-1-yl]oxypentanoic acid?
2-[4-(oxomethylidene)cyclohexa-1,5-dien-1-yl]oxypentanoic acid has a molecular weight of 222.24 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(oxomethylidene)cyclohexa-1,5-dien-1-yl]oxypentanoic acid is sourced from PubChem (CID 141238413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).