[3-(2,2-diethoxyethyl)oxiran-2-yl]methanol;(E)-5,5-diethoxypent-2-en-1-ol

C18H36O7 — CID 158250745

IUPAC[3-(2,2-diethoxyethyl)oxiran-2-yl]methanol;(E)-5,5-diethoxypent-2-en-1-ol
SMILESCCOC(C/C=C/CO)OCC.CCOC(CC1OC1CO)OCC
InChIInChI=1S/C9H18O4.C9H18O3/c1-3-11-9(12-4-2)5-7-8(6-10)13-7;1-3-11-9(12-4-2)7-5-6-8-10/h7-10H,3-6H2,1-2H3;5-6,9-10H,3-4,7-8H2,1-2H3/b;6-5+
InChIKeyGGRLBZCJASYTFK-MXDQRGINSA-N
MW364.48 g/mol
LogP1.86
Rot. Bonds14

About [3-(2,2-diethoxyethyl)oxiran-2-yl]methanol;(E)-5,5-diethoxypent-2-en-1-ol

[3-(2,2-diethoxyethyl)oxiran-2-yl]methanol;(E)-5,5-diethoxypent-2-en-1-ol (PubChem CID 158250745) has the molecular formula C18H36O7 and a molecular weight of 364.48 g/mol. Its IUPAC name is [3-(2,2-diethoxyethyl)oxiran-2-yl]methanol;(E)-5,5-diethoxypent-2-en-1-ol.

Molecular Properties

Compound Name[3-(2,2-diethoxyethyl)oxiran-2-yl]methanol;(E)-5,5-diethoxypent-2-en-1-ol
PubChem CID158250745
Molecular FormulaC18H36O7
Molecular Weight364.48 g/mol
Exact Mass364.25
IUPAC Name[3-(2,2-diethoxyethyl)oxiran-2-yl]methanol;(E)-5,5-diethoxypent-2-en-1-ol
SMILESCCOC(C/C=C/CO)OCC.CCOC(CC1OC1CO)OCC
InChIInChI=1S/C9H18O4.C9H18O3/c1-3-11-9(12-4-2)5-7-8(6-10)13-7;1-3-11-9(12-4-2)7-5-6-8-10/h7-10H,3-6H2,1-2H3;5-6,9-10H,3-4,7-8H2,1-2H3/b;6-5+
InChIKeyGGRLBZCJASYTFK-MXDQRGINSA-N
XLogP1.86
TPSA89.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.48
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [3-(2,2-diethoxyethyl)oxiran-2-yl]methanol;(E)-5,5-diethoxypent-2-en-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

Related Compounds

[(3S)-3-(2,2-diethoxyethyl)oxiran-2-yl]methanol
CID 59992924
(E)-5,5-diethoxypent-2-en-1-ol
CID 12533995
(3Z,6Z,9Z)-1,1-diethoxydodeca-3,6,9-triene
CID 10879603
1-[3-(hydroxymethyl)oxiran-2-yl]propan-2-ol
CID 18506451
(Z)-4-(2-bromo-1-ethoxyethoxy)but-2-en-1-ol
CID 10728670
2-cyclohexyl-3-[(E)-4,4-diethoxybut-1-enyl]oxirane
CID 14449806
N-(4,4-diethoxybut-1-enylsilyl)-N-methylmethanamine
CID 154083260
1-chloro-3-[3-(hydroxymethyl)oxiran-2-yl]propan-2-ol
CID 90738943
(E)-4,4-diethoxy-1-nitrobut-1-ene
CID 56957420
(2S,3S,5R)-2-ethyl-5-(hydroxymethyl)oxolane-3,4-diol
CID 59615653
2-ethoxydocosa-4,7,10,13,16,19-hexaen-1-ol
CID 91034555
1,1-diethoxyethane;(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 118873055

Frequently Asked Questions

What is the IUPAC name of [3-(2,2-diethoxyethyl)oxiran-2-yl]methanol;(E)-5,5-diethoxypent-2-en-1-ol?
The IUPAC name of [3-(2,2-diethoxyethyl)oxiran-2-yl]methanol;(E)-5,5-diethoxypent-2-en-1-ol (CID 158250745) is [3-(2,2-diethoxyethyl)oxiran-2-yl]methanol;(E)-5,5-diethoxypent-2-en-1-ol.
What is the SMILES notation for [3-(2,2-diethoxyethyl)oxiran-2-yl]methanol;(E)-5,5-diethoxypent-2-en-1-ol?
The canonical SMILES for [3-(2,2-diethoxyethyl)oxiran-2-yl]methanol;(E)-5,5-diethoxypent-2-en-1-ol is CCOC(C/C=C/CO)OCC.CCOC(CC1OC1CO)OCC.
What is the InChIKey of [3-(2,2-diethoxyethyl)oxiran-2-yl]methanol;(E)-5,5-diethoxypent-2-en-1-ol?
The InChIKey is GGRLBZCJASYTFK-MXDQRGINSA-N. The full InChI is InChI=1S/C9H18O4.C9H18O3/c1-3-11-9(12-4-2)5-7-8(6-10)13-7;1-3-11-9(12-4-2)7-5-6-8-10/h7-10H,3-6H2,1-2H3;5-6,9-10H,3-4,7-8H2,1-2H3/b;6-5+.
What are the key properties of [3-(2,2-diethoxyethyl)oxiran-2-yl]methanol;(E)-5,5-diethoxypent-2-en-1-ol?
[3-(2,2-diethoxyethyl)oxiran-2-yl]methanol;(E)-5,5-diethoxypent-2-en-1-ol has a molecular weight of 364.48 g/mol, XLogP of 1.86, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,2-diethoxyethyl)oxiran-2-yl]methanol;(E)-5,5-diethoxypent-2-en-1-ol is sourced from PubChem (CID 158250745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).