4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]benzoic acid

C16H16O4 — CID 18416985

IUPAC4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]benzoic acid
SMILESC=C1CC2COC(=O)C2(Cc2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C16H16O4/c1-10-6-13-9-20-15(19)16(13,7-10)8-11-2-4-12(5-3-11)14(17)18/h2-5,13H,1,6-9H2,(H,17,18)
InChIKeyGXRHHRBSSLTASN-UHFFFAOYSA-N
MW272.30 g/mol
LogP2.44
Rot. Bonds3

About 4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]benzoic acid

4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]benzoic acid (PubChem CID 18416985) has the molecular formula C16H16O4 and a molecular weight of 272.30 g/mol. Its IUPAC name is 4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]benzoic acid
PubChem CID18416985
Molecular FormulaC16H16O4
Molecular Weight272.30 g/mol
Exact Mass272.10
IUPAC Name4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]benzoic acid
SMILESC=C1CC2COC(=O)C2(Cc2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C16H16O4/c1-10-6-13-9-20-15(19)16(13,7-10)8-11-2-4-12(5-3-11)14(17)18/h2-5,13H,1,6-9H2,(H,17,18)
InChIKeyGXRHHRBSSLTASN-UHFFFAOYSA-N
XLogP2.44
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]benzoic acid?
The IUPAC name of 4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]benzoic acid (CID 18416985) is 4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]benzoic acid.
What is the SMILES notation for 4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]benzoic acid?
The canonical SMILES for 4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]benzoic acid is C=C1CC2COC(=O)C2(Cc2ccc(C(=O)O)cc2)C1.
What is the InChIKey of 4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]benzoic acid?
The InChIKey is GXRHHRBSSLTASN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O4/c1-10-6-13-9-20-15(19)16(13,7-10)8-11-2-4-12(5-3-11)14(17)18/h2-5,13H,1,6-9H2,(H,17,18).
What are the key properties of 4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]benzoic acid?
4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]benzoic acid has a molecular weight of 272.30 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]benzoic acid is sourced from PubChem (CID 18416985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).