5,5-diethoxypent-1-yn-3-ol

C9H16O3 — CID 12754307

IUPAC5,5-diethoxypent-1-yn-3-ol
SMILESC#CC(O)CC(OCC)OCC
InChIInChI=1S/C9H16O3/c1-4-8(10)7-9(11-5-2)12-6-3/h1,8-10H,5-7H2,2-3H3
InChIKeySUVLKQWRAPHVAC-UHFFFAOYSA-N
MW172.22 g/mol
LogP0.77
Rot. Bonds6

About 5,5-diethoxypent-1-yn-3-ol

5,5-diethoxypent-1-yn-3-ol (PubChem CID 12754307) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is 5,5-diethoxypent-1-yn-3-ol.

Molecular Properties

Compound Name5,5-diethoxypent-1-yn-3-ol
PubChem CID12754307
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name5,5-diethoxypent-1-yn-3-ol
SMILESC#CC(O)CC(OCC)OCC
InChIInChI=1S/C9H16O3/c1-4-8(10)7-9(11-5-2)12-6-3/h1,8-10H,5-7H2,2-3H3
InChIKeySUVLKQWRAPHVAC-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'}

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Frequently Asked Questions

What is the IUPAC name of 5,5-diethoxypent-1-yn-3-ol?
The IUPAC name of 5,5-diethoxypent-1-yn-3-ol (CID 12754307) is 5,5-diethoxypent-1-yn-3-ol.
What is the SMILES notation for 5,5-diethoxypent-1-yn-3-ol?
The canonical SMILES for 5,5-diethoxypent-1-yn-3-ol is C#CC(O)CC(OCC)OCC.
What is the InChIKey of 5,5-diethoxypent-1-yn-3-ol?
The InChIKey is SUVLKQWRAPHVAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-4-8(10)7-9(11-5-2)12-6-3/h1,8-10H,5-7H2,2-3H3.
What are the key properties of 5,5-diethoxypent-1-yn-3-ol?
5,5-diethoxypent-1-yn-3-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 5,5-diethoxypent-1-yn-3-ol is sourced from PubChem (CID 12754307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).