2-[(2S,3S,9R)-5-ethyl-2-tetracyclo[4.3.0.01,3.02,9]non-4-enyl]acetic acid

C13H16O2 — CID 130198439

IUPAC2-[(2S,3S,9R)-5-ethyl-2-tetracyclo[4.3.0.01,3.02,9]non-4-enyl]acetic acid
SMILESCCC1=C[C@@H]2C34C1CC[C@@H]3[C@@]24CC(=O)O
InChIInChI=1S/C13H16O2/c1-2-7-5-10-12(6-11(14)15)9-4-3-8(7)13(9,10)12/h5,8-10H,2-4,6H2,1H3,(H,14,15)/t8?,9-,10+,12+,13?/m1/s1
InChIKeyFMOAOOCNSKCLTA-NYOPSTAGSA-N
MW204.27 g/mol
LogP2.45
Rot. Bonds3

About 2-[(2S,3S,9R)-5-ethyl-2-tetracyclo[4.3.0.01,3.02,9]non-4-enyl]acetic acid

2-[(2S,3S,9R)-5-ethyl-2-tetracyclo[4.3.0.01,3.02,9]non-4-enyl]acetic acid (PubChem CID 130198439) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is 2-[(2S,3S,9R)-5-ethyl-2-tetracyclo[4.3.0.01,3.02,9]non-4-enyl]acetic acid.

Molecular Properties

Compound Name2-[(2S,3S,9R)-5-ethyl-2-tetracyclo[4.3.0.01,3.02,9]non-4-enyl]acetic acid
PubChem CID130198439
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Name2-[(2S,3S,9R)-5-ethyl-2-tetracyclo[4.3.0.01,3.02,9]non-4-enyl]acetic acid
SMILESCCC1=C[C@@H]2C34C1CC[C@@H]3[C@@]24CC(=O)O
InChIInChI=1S/C13H16O2/c1-2-7-5-10-12(6-11(14)15)9-4-3-8(7)13(9,10)12/h5,8-10H,2-4,6H2,1H3,(H,14,15)/t8?,9-,10+,12+,13?/m1/s1
InChIKeyFMOAOOCNSKCLTA-NYOPSTAGSA-N
XLogP2.45
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.45
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-[(2S,3S,9R)-5-ethyl-2-tetracyclo[4.3.0.01,3.02,9]non-4-enyl]acetic acid?
The IUPAC name of 2-[(2S,3S,9R)-5-ethyl-2-tetracyclo[4.3.0.01,3.02,9]non-4-enyl]acetic acid (CID 130198439) is 2-[(2S,3S,9R)-5-ethyl-2-tetracyclo[4.3.0.01,3.02,9]non-4-enyl]acetic acid.
What is the SMILES notation for 2-[(2S,3S,9R)-5-ethyl-2-tetracyclo[4.3.0.01,3.02,9]non-4-enyl]acetic acid?
The canonical SMILES for 2-[(2S,3S,9R)-5-ethyl-2-tetracyclo[4.3.0.01,3.02,9]non-4-enyl]acetic acid is CCC1=C[C@@H]2C34C1CC[C@@H]3[C@@]24CC(=O)O.
What is the InChIKey of 2-[(2S,3S,9R)-5-ethyl-2-tetracyclo[4.3.0.01,3.02,9]non-4-enyl]acetic acid?
The InChIKey is FMOAOOCNSKCLTA-NYOPSTAGSA-N. The full InChI is InChI=1S/C13H16O2/c1-2-7-5-10-12(6-11(14)15)9-4-3-8(7)13(9,10)12/h5,8-10H,2-4,6H2,1H3,(H,14,15)/t8?,9-,10+,12+,13?/m1/s1.
What are the key properties of 2-[(2S,3S,9R)-5-ethyl-2-tetracyclo[4.3.0.01,3.02,9]non-4-enyl]acetic acid?
2-[(2S,3S,9R)-5-ethyl-2-tetracyclo[4.3.0.01,3.02,9]non-4-enyl]acetic acid has a molecular weight of 204.27 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3S,9R)-5-ethyl-2-tetracyclo[4.3.0.01,3.02,9]non-4-enyl]acetic acid is sourced from PubChem (CID 130198439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).