1,1-diethoxypent-4-yn-2-ol

C9H16O3 — CID 79495751

IUPAC1,1-diethoxypent-4-yn-2-ol
SMILESC#CCC(O)C(OCC)OCC
InChIInChI=1S/C9H16O3/c1-4-7-8(10)9(11-5-2)12-6-3/h1,8-10H,5-7H2,2-3H3
InChIKeyGLOMMWPYRWWJKL-UHFFFAOYSA-N
MW172.22 g/mol
LogP0.77
Rot. Bonds6

About 1,1-diethoxypent-4-yn-2-ol

1,1-diethoxypent-4-yn-2-ol (PubChem CID 79495751) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is 1,1-diethoxypent-4-yn-2-ol.

Molecular Properties

Compound Name1,1-diethoxypent-4-yn-2-ol
PubChem CID79495751
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name1,1-diethoxypent-4-yn-2-ol
SMILESC#CCC(O)C(OCC)OCC
InChIInChI=1S/C9H16O3/c1-4-7-8(10)9(11-5-2)12-6-3/h1,8-10H,5-7H2,2-3H3
InChIKeyGLOMMWPYRWWJKL-UHFFFAOYSA-N
XLogP0.77
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1,1-diethoxypent-4-yn-2-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 1,1-diethoxypent-4-yn-2-ol?
The IUPAC name of 1,1-diethoxypent-4-yn-2-ol (CID 79495751) is 1,1-diethoxypent-4-yn-2-ol.
What is the SMILES notation for 1,1-diethoxypent-4-yn-2-ol?
The canonical SMILES for 1,1-diethoxypent-4-yn-2-ol is C#CCC(O)C(OCC)OCC.
What is the InChIKey of 1,1-diethoxypent-4-yn-2-ol?
The InChIKey is GLOMMWPYRWWJKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-4-7-8(10)9(11-5-2)12-6-3/h1,8-10H,5-7H2,2-3H3.
What are the key properties of 1,1-diethoxypent-4-yn-2-ol?
1,1-diethoxypent-4-yn-2-ol has a molecular weight of 172.22 g/mol, XLogP of 0.77, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethoxypent-4-yn-2-ol is sourced from PubChem (CID 79495751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).