2-(2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-4-yl)acetic acid

C9H10O4 — CID 14037030

IUPAC2-(2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-4-yl)acetic acid
SMILESO=C(O)CC1C=CC2OC(=O)CC12
InChIInChI=1S/C9H10O4/c10-8(11)3-5-1-2-7-6(5)4-9(12)13-7/h1-2,5-7H,3-4H2,(H,10,11)
InChIKeyQVJMOHZZTYBENO-UHFFFAOYSA-N
MW182.17 g/mol
LogP0.58
Rot. Bonds2

About 2-(2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-4-yl)acetic acid

2-(2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-4-yl)acetic acid (PubChem CID 14037030) has the molecular formula C9H10O4 and a molecular weight of 182.17 g/mol. Its IUPAC name is 2-(2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-4-yl)acetic acid.

Molecular Properties

Compound Name2-(2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-4-yl)acetic acid
PubChem CID14037030
Molecular FormulaC9H10O4
Molecular Weight182.17 g/mol
Exact Mass182.06
IUPAC Name2-(2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-4-yl)acetic acid
SMILESO=C(O)CC1C=CC2OC(=O)CC12
InChIInChI=1S/C9H10O4/c10-8(11)3-5-1-2-7-6(5)4-9(12)13-7/h1-2,5-7H,3-4H2,(H,10,11)
InChIKeyQVJMOHZZTYBENO-UHFFFAOYSA-N
XLogP0.58
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.17
LogP ≤ 50.58
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-(2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-4-yl)acetic acid?
The IUPAC name of 2-(2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-4-yl)acetic acid (CID 14037030) is 2-(2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-4-yl)acetic acid.
What is the SMILES notation for 2-(2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-4-yl)acetic acid?
The canonical SMILES for 2-(2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-4-yl)acetic acid is O=C(O)CC1C=CC2OC(=O)CC12.
What is the InChIKey of 2-(2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-4-yl)acetic acid?
The InChIKey is QVJMOHZZTYBENO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O4/c10-8(11)3-5-1-2-7-6(5)4-9(12)13-7/h1-2,5-7H,3-4H2,(H,10,11).
What are the key properties of 2-(2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-4-yl)acetic acid?
2-(2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-4-yl)acetic acid has a molecular weight of 182.17 g/mol, XLogP of 0.58, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-4-yl)acetic acid is sourced from PubChem (CID 14037030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).