2-but-3-ynyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol

C12H19NO — CID 130804515

IUPAC2-but-3-ynyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESC#CCCN1CC2CCC(O)CC2C1
InChIInChI=1S/C12H19NO/c1-2-3-6-13-8-10-4-5-12(14)7-11(10)9-13/h1,10-12,14H,3-9H2
InChIKeyULOXOURFUFGUSU-UHFFFAOYSA-N
MW193.29 g/mol
LogP1.10
Rot. Bonds2

About 2-but-3-ynyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol

2-but-3-ynyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (PubChem CID 130804515) has the molecular formula C12H19NO and a molecular weight of 193.29 g/mol. Its IUPAC name is 2-but-3-ynyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.

Molecular Properties

Compound Name2-but-3-ynyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
PubChem CID130804515
Molecular FormulaC12H19NO
Molecular Weight193.29 g/mol
Exact Mass193.15
IUPAC Name2-but-3-ynyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESC#CCCN1CC2CCC(O)CC2C1
InChIInChI=1S/C12H19NO/c1-2-3-6-13-8-10-4-5-12(14)7-11(10)9-13/h1,10-12,14H,3-9H2
InChIKeyULOXOURFUFGUSU-UHFFFAOYSA-N
XLogP1.10
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.29
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-but-3-ynyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol 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 2-but-3-ynyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The IUPAC name of 2-but-3-ynyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (CID 130804515) is 2-but-3-ynyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.
What is the SMILES notation for 2-but-3-ynyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The canonical SMILES for 2-but-3-ynyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is C#CCCN1CC2CCC(O)CC2C1.
What is the InChIKey of 2-but-3-ynyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The InChIKey is ULOXOURFUFGUSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO/c1-2-3-6-13-8-10-4-5-12(14)7-11(10)9-13/h1,10-12,14H,3-9H2.
What are the key properties of 2-but-3-ynyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
2-but-3-ynyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol has a molecular weight of 193.29 g/mol, XLogP of 1.10, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-ynyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is sourced from PubChem (CID 130804515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).