1,3,4,4a,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid

C9H12O3 — CID 54546765

IUPAC1,3,4,4a,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid
SMILESO=C(O)C1COCC2CC=CC21
InChIInChI=1S/C9H12O3/c10-9(11)8-5-12-4-6-2-1-3-7(6)8/h1,3,6-8H,2,4-5H2,(H,10,11)
InChIKeyZHBIIHDCTJRHIM-UHFFFAOYSA-N
MW168.19 g/mol
LogP0.91
Rot. Bonds1

About 1,3,4,4a,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid

1,3,4,4a,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid (PubChem CID 54546765) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 1,3,4,4a,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid.

Molecular Properties

Compound Name1,3,4,4a,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid
PubChem CID54546765
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name1,3,4,4a,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid
SMILESO=C(O)C1COCC2CC=CC21
InChIInChI=1S/C9H12O3/c10-9(11)8-5-12-4-6-2-1-3-7(6)8/h1,3,6-8H,2,4-5H2,(H,10,11)
InChIKeyZHBIIHDCTJRHIM-UHFFFAOYSA-N
XLogP0.91
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 1,3,4,4a,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid?
The IUPAC name of 1,3,4,4a,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid (CID 54546765) is 1,3,4,4a,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid.
What is the SMILES notation for 1,3,4,4a,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid?
The canonical SMILES for 1,3,4,4a,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid is O=C(O)C1COCC2CC=CC21.
What is the InChIKey of 1,3,4,4a,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid?
The InChIKey is ZHBIIHDCTJRHIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c10-9(11)8-5-12-4-6-2-1-3-7(6)8/h1,3,6-8H,2,4-5H2,(H,10,11).
What are the key properties of 1,3,4,4a,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid?
1,3,4,4a,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid has a molecular weight of 168.19 g/mol, XLogP of 0.91, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,4,4a,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid is sourced from PubChem (CID 54546765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).