(1S,2S,5R)-tricyclo[3.2.1.02,7]oct-3-ene-1-carboxylic acid

C9H10O2 — CID 134988164

IUPAC(1S,2S,5R)-tricyclo[3.2.1.02,7]oct-3-ene-1-carboxylic acid
SMILESO=C(O)[C@]12C[C@@H]3C=C[C@H]1C2C3
InChIInChI=1S/C9H10O2/c10-8(11)9-4-5-1-2-6(9)7(9)3-5/h1-2,5-7H,3-4H2,(H,10,11)/t5-,6+,7?,9-/m1/s1
InChIKeyXZQPMPXPKYHXBY-WJZMDOFJSA-N
MW150.18 g/mol
LogP1.28
Rot. Bonds1

About (1S,2S,5R)-tricyclo[3.2.1.02,7]oct-3-ene-1-carboxylic acid

(1S,2S,5R)-tricyclo[3.2.1.02,7]oct-3-ene-1-carboxylic acid (PubChem CID 134988164) has the molecular formula C9H10O2 and a molecular weight of 150.18 g/mol. Its IUPAC name is (1S,2S,5R)-tricyclo[3.2.1.02,7]oct-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,5R)-tricyclo[3.2.1.02,7]oct-3-ene-1-carboxylic acid
PubChem CID134988164
Molecular FormulaC9H10O2
Molecular Weight150.18 g/mol
Exact Mass150.07
IUPAC Name(1S,2S,5R)-tricyclo[3.2.1.02,7]oct-3-ene-1-carboxylic acid
SMILESO=C(O)[C@]12C[C@@H]3C=C[C@H]1C2C3
InChIInChI=1S/C9H10O2/c10-8(11)9-4-5-1-2-6(9)7(9)3-5/h1-2,5-7H,3-4H2,(H,10,11)/t5-,6+,7?,9-/m1/s1
InChIKeyXZQPMPXPKYHXBY-WJZMDOFJSA-N
XLogP1.28
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 ≤ 51.28
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,2S,5R)-tricyclo[3.2.1.02,7]oct-3-ene-1-carboxylic acid?
The IUPAC name of (1S,2S,5R)-tricyclo[3.2.1.02,7]oct-3-ene-1-carboxylic acid (CID 134988164) is (1S,2S,5R)-tricyclo[3.2.1.02,7]oct-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,2S,5R)-tricyclo[3.2.1.02,7]oct-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,2S,5R)-tricyclo[3.2.1.02,7]oct-3-ene-1-carboxylic acid is O=C(O)[C@]12C[C@@H]3C=C[C@H]1C2C3.
What is the InChIKey of (1S,2S,5R)-tricyclo[3.2.1.02,7]oct-3-ene-1-carboxylic acid?
The InChIKey is XZQPMPXPKYHXBY-WJZMDOFJSA-N. The full InChI is InChI=1S/C9H10O2/c10-8(11)9-4-5-1-2-6(9)7(9)3-5/h1-2,5-7H,3-4H2,(H,10,11)/t5-,6+,7?,9-/m1/s1.
What are the key properties of (1S,2S,5R)-tricyclo[3.2.1.02,7]oct-3-ene-1-carboxylic acid?
(1S,2S,5R)-tricyclo[3.2.1.02,7]oct-3-ene-1-carboxylic acid has a molecular weight of 150.18 g/mol, XLogP of 1.28, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R)-tricyclo[3.2.1.02,7]oct-3-ene-1-carboxylic acid is sourced from PubChem (CID 134988164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).