(E)-4-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)but-2-enoic acid

C12H17NO2 — CID 131247500

IUPAC(E)-4-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)but-2-enoic acid
SMILESO=C(O)/C=C/CN1CC2CC=CCC2C1
InChIInChI=1S/C12H17NO2/c14-12(15)6-3-7-13-8-10-4-1-2-5-11(10)9-13/h1-3,6,10-11H,4-5,7-9H2,(H,14,15)/b6-3+
InChIKeyJJIHTHXXKDZNFR-ZZXKWVIFSA-N
MW207.27 g/mol
LogP1.53
Rot. Bonds3

About (E)-4-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)but-2-enoic acid

(E)-4-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)but-2-enoic acid (PubChem CID 131247500) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is (E)-4-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)but-2-enoic acid
PubChem CID131247500
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name(E)-4-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)but-2-enoic acid
SMILESO=C(O)/C=C/CN1CC2CC=CCC2C1
InChIInChI=1S/C12H17NO2/c14-12(15)6-3-7-13-8-10-4-1-2-5-11(10)9-13/h1-3,6,10-11H,4-5,7-9H2,(H,14,15)/b6-3+
InChIKeyJJIHTHXXKDZNFR-ZZXKWVIFSA-N
XLogP1.53
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-4-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)but-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-4-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)but-2-enoic acid?
The IUPAC name of (E)-4-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)but-2-enoic acid (CID 131247500) is (E)-4-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)but-2-enoic acid.
What is the SMILES notation for (E)-4-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)but-2-enoic acid?
The canonical SMILES for (E)-4-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)but-2-enoic acid is O=C(O)/C=C/CN1CC2CC=CCC2C1.
What is the InChIKey of (E)-4-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)but-2-enoic acid?
The InChIKey is JJIHTHXXKDZNFR-ZZXKWVIFSA-N. The full InChI is InChI=1S/C12H17NO2/c14-12(15)6-3-7-13-8-10-4-1-2-5-11(10)9-13/h1-3,6,10-11H,4-5,7-9H2,(H,14,15)/b6-3+.
What are the key properties of (E)-4-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)but-2-enoic acid?
(E)-4-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)but-2-enoic acid has a molecular weight of 207.27 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)but-2-enoic acid is sourced from PubChem (CID 131247500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).