5,5-diethoxypent-2-yn-1-ol

C9H16O3 — CID 12720734

IUPAC5,5-diethoxypent-2-yn-1-ol
SMILESCCOC(CC#CCO)OCC
InChIInChI=1S/C9H16O3/c1-3-11-9(12-4-2)7-5-6-8-10/h9-10H,3-4,7-8H2,1-2H3
InChIKeyIPTOKEUQRKSGRP-UHFFFAOYSA-N
MW172.22 g/mol
LogP0.77
Rot. Bonds5

About 5,5-diethoxypent-2-yn-1-ol

5,5-diethoxypent-2-yn-1-ol (PubChem CID 12720734) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is 5,5-diethoxypent-2-yn-1-ol.

Molecular Properties

Compound Name5,5-diethoxypent-2-yn-1-ol
PubChem CID12720734
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name5,5-diethoxypent-2-yn-1-ol
SMILESCCOC(CC#CCO)OCC
InChIInChI=1S/C9H16O3/c1-3-11-9(12-4-2)7-5-6-8-10/h9-10H,3-4,7-8H2,1-2H3
InChIKeyIPTOKEUQRKSGRP-UHFFFAOYSA-N
XLogP0.77
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
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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Related Compounds

(E)-7,7-diethoxyhept-2-en-4-ynoic acid
CID 15271861
3,3-diethoxypropanenitrile;sulfuric acid
CID 174960447
hex-4-yne-1,2,6-triol
CID 85377335
(E)-5,5-diethoxypent-2-en-1-ol
CID 12533995
undec-2-yne-1,5-diol
CID 14791778
2-(2,2-diethoxyethoxymethyl)-3-methylbutan-1-ol
CID 121420084
(4S)-hex-2-yne-1,4-diol
CID 102369829
CID 57451317
CID 57451317
3-(1-ethoxypropoxy)propan-1-ol
CID 57019436
tricosa-2,5,8,11,14,17,20-heptayn-1-ol
CID 125325775
2,3-diethoxybutane;ethane-1,2-diol
CID 158153184
lithium 1,1-diethoxypropane
CID 11355511

Frequently Asked Questions

What is the IUPAC name of 5,5-diethoxypent-2-yn-1-ol?
The IUPAC name of 5,5-diethoxypent-2-yn-1-ol (CID 12720734) is 5,5-diethoxypent-2-yn-1-ol.
What is the SMILES notation for 5,5-diethoxypent-2-yn-1-ol?
The canonical SMILES for 5,5-diethoxypent-2-yn-1-ol is CCOC(CC#CCO)OCC.
What is the InChIKey of 5,5-diethoxypent-2-yn-1-ol?
The InChIKey is IPTOKEUQRKSGRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-3-11-9(12-4-2)7-5-6-8-10/h9-10H,3-4,7-8H2,1-2H3.
What are the key properties of 5,5-diethoxypent-2-yn-1-ol?
5,5-diethoxypent-2-yn-1-ol has a molecular weight of 172.22 g/mol, XLogP of 0.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-diethoxypent-2-yn-1-ol is sourced from PubChem (CID 12720734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).