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

C16H15ClO4 — CID 23392297

IUPAC2-chloro-4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]benzoic acid
SMILESC=C1CC2COC(=O)C2(Cc2ccc(C(=O)O)c(Cl)c2)C1
InChIInChI=1S/C16H15ClO4/c1-9-4-11-8-21-15(20)16(11,6-9)7-10-2-3-12(14(18)19)13(17)5-10/h2-3,5,11H,1,4,6-8H2,(H,18,19)
InChIKeyGEVGWVKZDKYINQ-UHFFFAOYSA-N
MW306.75 g/mol
LogP3.09
Rot. Bonds3

About 2-chloro-4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]benzoic acid

2-chloro-4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]benzoic acid (PubChem CID 23392297) has the molecular formula C16H15ClO4 and a molecular weight of 306.75 g/mol. Its IUPAC name is 2-chloro-4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]benzoic acid
PubChem CID23392297
Molecular FormulaC16H15ClO4
Molecular Weight306.75 g/mol
Exact Mass306.07
IUPAC Name2-chloro-4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]benzoic acid
SMILESC=C1CC2COC(=O)C2(Cc2ccc(C(=O)O)c(Cl)c2)C1
InChIInChI=1S/C16H15ClO4/c1-9-4-11-8-21-15(20)16(11,6-9)7-10-2-3-12(14(18)19)13(17)5-10/h2-3,5,11H,1,4,6-8H2,(H,18,19)
InChIKeyGEVGWVKZDKYINQ-UHFFFAOYSA-N
XLogP3.09
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.75
LogP ≤ 53.09
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 2-chloro-4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]benzoic acid?
The IUPAC name of 2-chloro-4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]benzoic acid (CID 23392297) is 2-chloro-4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]benzoic acid.
What is the SMILES notation for 2-chloro-4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]benzoic acid?
The canonical SMILES for 2-chloro-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)c(Cl)c2)C1.
What is the InChIKey of 2-chloro-4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]benzoic acid?
The InChIKey is GEVGWVKZDKYINQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClO4/c1-9-4-11-8-21-15(20)16(11,6-9)7-10-2-3-12(14(18)19)13(17)5-10/h2-3,5,11H,1,4,6-8H2,(H,18,19).
What are the key properties of 2-chloro-4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]benzoic acid?
2-chloro-4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]benzoic acid has a molecular weight of 306.75 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]benzoic acid is sourced from PubChem (CID 23392297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).