(1S,4S)-bicyclo[2.2.2]octa-2,5-diene-2-carboxylic acid

C9H10O2 — CID 98185128

IUPAC(1S,4S)-bicyclo[2.2.2]octa-2,5-diene-2-carboxylic acid
SMILESO=C(O)C1=C[C@@H]2C=C[C@@H]1CC2
InChIInChI=1S/C9H10O2/c10-9(11)8-5-6-1-3-7(8)4-2-6/h1,3,5-7H,2,4H2,(H,10,11)/t6-,7-/m1/s1
InChIKeyKHKYIHFNQHBFAM-RNFRBKRXSA-N
MW150.18 g/mol
LogP1.59
Rot. Bonds1

About (1S,4S)-bicyclo[2.2.2]octa-2,5-diene-2-carboxylic acid

(1S,4S)-bicyclo[2.2.2]octa-2,5-diene-2-carboxylic acid (PubChem CID 98185128) has the molecular formula C9H10O2 and a molecular weight of 150.18 g/mol. Its IUPAC name is (1S,4S)-bicyclo[2.2.2]octa-2,5-diene-2-carboxylic acid.

Molecular Properties

Compound Name(1S,4S)-bicyclo[2.2.2]octa-2,5-diene-2-carboxylic acid
PubChem CID98185128
Molecular FormulaC9H10O2
Molecular Weight150.18 g/mol
Exact Mass150.07
IUPAC Name(1S,4S)-bicyclo[2.2.2]octa-2,5-diene-2-carboxylic acid
SMILESO=C(O)C1=C[C@@H]2C=C[C@@H]1CC2
InChIInChI=1S/C9H10O2/c10-9(11)8-5-6-1-3-7(8)4-2-6/h1,3,5-7H,2,4H2,(H,10,11)/t6-,7-/m1/s1
InChIKeyKHKYIHFNQHBFAM-RNFRBKRXSA-N
XLogP1.59
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.18
LogP ≤ 51.59
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 (1S,4S)-bicyclo[2.2.2]octa-2,5-diene-2-carboxylic acid?
The IUPAC name of (1S,4S)-bicyclo[2.2.2]octa-2,5-diene-2-carboxylic acid (CID 98185128) is (1S,4S)-bicyclo[2.2.2]octa-2,5-diene-2-carboxylic acid.
What is the SMILES notation for (1S,4S)-bicyclo[2.2.2]octa-2,5-diene-2-carboxylic acid?
The canonical SMILES for (1S,4S)-bicyclo[2.2.2]octa-2,5-diene-2-carboxylic acid is O=C(O)C1=C[C@@H]2C=C[C@@H]1CC2.
What is the InChIKey of (1S,4S)-bicyclo[2.2.2]octa-2,5-diene-2-carboxylic acid?
The InChIKey is KHKYIHFNQHBFAM-RNFRBKRXSA-N. The full InChI is InChI=1S/C9H10O2/c10-9(11)8-5-6-1-3-7(8)4-2-6/h1,3,5-7H,2,4H2,(H,10,11)/t6-,7-/m1/s1.
What are the key properties of (1S,4S)-bicyclo[2.2.2]octa-2,5-diene-2-carboxylic acid?
(1S,4S)-bicyclo[2.2.2]octa-2,5-diene-2-carboxylic acid has a molecular weight of 150.18 g/mol, XLogP of 1.59, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-bicyclo[2.2.2]octa-2,5-diene-2-carboxylic acid is sourced from PubChem (CID 98185128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).