2,3,4,5-tetrahydro-1H-pentalene-3a-carboxylic acid

C9H12O2 — CID 71397861

IUPAC2,3,4,5-tetrahydro-1H-pentalene-3a-carboxylic acid
SMILESO=C(O)C12CCC=C1CCC2
InChIInChI=1S/C9H12O2/c10-8(11)9-5-1-3-7(9)4-2-6-9/h3H,1-2,4-6H2,(H,10,11)
InChIKeyDWWNRLDETYQTIM-UHFFFAOYSA-N
MW152.19 g/mol
LogP1.96
Rot. Bonds1

About 2,3,4,5-tetrahydro-1H-pentalene-3a-carboxylic acid

2,3,4,5-tetrahydro-1H-pentalene-3a-carboxylic acid (PubChem CID 71397861) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is 2,3,4,5-tetrahydro-1H-pentalene-3a-carboxylic acid.

Molecular Properties

Compound Name2,3,4,5-tetrahydro-1H-pentalene-3a-carboxylic acid
PubChem CID71397861
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name2,3,4,5-tetrahydro-1H-pentalene-3a-carboxylic acid
SMILESO=C(O)C12CCC=C1CCC2
InChIInChI=1S/C9H12O2/c10-8(11)9-5-1-3-7(9)4-2-6-9/h3H,1-2,4-6H2,(H,10,11)
InChIKeyDWWNRLDETYQTIM-UHFFFAOYSA-N
XLogP1.96
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 2,3,4,5-tetrahydro-1H-pentalene-3a-carboxylic acid?
The IUPAC name of 2,3,4,5-tetrahydro-1H-pentalene-3a-carboxylic acid (CID 71397861) is 2,3,4,5-tetrahydro-1H-pentalene-3a-carboxylic acid.
What is the SMILES notation for 2,3,4,5-tetrahydro-1H-pentalene-3a-carboxylic acid?
The canonical SMILES for 2,3,4,5-tetrahydro-1H-pentalene-3a-carboxylic acid is O=C(O)C12CCC=C1CCC2.
What is the InChIKey of 2,3,4,5-tetrahydro-1H-pentalene-3a-carboxylic acid?
The InChIKey is DWWNRLDETYQTIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2/c10-8(11)9-5-1-3-7(9)4-2-6-9/h3H,1-2,4-6H2,(H,10,11).
What are the key properties of 2,3,4,5-tetrahydro-1H-pentalene-3a-carboxylic acid?
2,3,4,5-tetrahydro-1H-pentalene-3a-carboxylic acid has a molecular weight of 152.19 g/mol, XLogP of 1.96, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5-tetrahydro-1H-pentalene-3a-carboxylic acid is sourced from PubChem (CID 71397861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).