5-(2-methyloxiran-2-yl)pent-4-yn-1-ol

C8H12O2 — CID 45079313

IUPAC5-(2-methyloxiran-2-yl)pent-4-yn-1-ol
SMILESCC1(C#CCCCO)CO1
InChIInChI=1S/C8H12O2/c1-8(7-10-8)5-3-2-4-6-9/h9H,2,4,6-7H2,1H3
InChIKeyJSEIYIRXAMDONH-UHFFFAOYSA-N
MW140.18 g/mol
LogP0.55
Rot. Bonds2

About 5-(2-methyloxiran-2-yl)pent-4-yn-1-ol

5-(2-methyloxiran-2-yl)pent-4-yn-1-ol (PubChem CID 45079313) has the molecular formula C8H12O2 and a molecular weight of 140.18 g/mol. Its IUPAC name is 5-(2-methyloxiran-2-yl)pent-4-yn-1-ol.

Molecular Properties

Compound Name5-(2-methyloxiran-2-yl)pent-4-yn-1-ol
PubChem CID45079313
Molecular FormulaC8H12O2
Molecular Weight140.18 g/mol
Exact Mass140.08
IUPAC Name5-(2-methyloxiran-2-yl)pent-4-yn-1-ol
SMILESCC1(C#CCCCO)CO1
InChIInChI=1S/C8H12O2/c1-8(7-10-8)5-3-2-4-6-9/h9H,2,4,6-7H2,1H3
InChIKeyJSEIYIRXAMDONH-UHFFFAOYSA-N
XLogP0.55
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.18
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 5-(2-methyloxiran-2-yl)pent-4-yn-1-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 5-(2-methyloxiran-2-yl)pent-4-yn-1-ol?
The IUPAC name of 5-(2-methyloxiran-2-yl)pent-4-yn-1-ol (CID 45079313) is 5-(2-methyloxiran-2-yl)pent-4-yn-1-ol.
What is the SMILES notation for 5-(2-methyloxiran-2-yl)pent-4-yn-1-ol?
The canonical SMILES for 5-(2-methyloxiran-2-yl)pent-4-yn-1-ol is CC1(C#CCCCO)CO1.
What is the InChIKey of 5-(2-methyloxiran-2-yl)pent-4-yn-1-ol?
The InChIKey is JSEIYIRXAMDONH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O2/c1-8(7-10-8)5-3-2-4-6-9/h9H,2,4,6-7H2,1H3.
What are the key properties of 5-(2-methyloxiran-2-yl)pent-4-yn-1-ol?
5-(2-methyloxiran-2-yl)pent-4-yn-1-ol has a molecular weight of 140.18 g/mol, XLogP of 0.55, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methyloxiran-2-yl)pent-4-yn-1-ol is sourced from PubChem (CID 45079313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).