[2-hydroxy-3-[4-(oxiran-2-ylmethoxy)butoxy]propyl] prop-2-enoate

C13H22O6 — CID 22604997

IUPAC[2-hydroxy-3-[4-(oxiran-2-ylmethoxy)butoxy]propyl] prop-2-enoate
SMILESC=CC(=O)OCC(O)COCCCCOCC1CO1
InChIInChI=1S/C13H22O6/c1-2-13(15)19-8-11(14)7-16-5-3-4-6-17-9-12-10-18-12/h2,11-12,14H,1,3-10H2
InChIKeyVZTBPNRTJCPFFU-UHFFFAOYSA-N
MW274.31 g/mol
LogP0.29
Rot. Bonds12

About [2-hydroxy-3-[4-(oxiran-2-ylmethoxy)butoxy]propyl] prop-2-enoate

[2-hydroxy-3-[4-(oxiran-2-ylmethoxy)butoxy]propyl] prop-2-enoate (PubChem CID 22604997) has the molecular formula C13H22O6 and a molecular weight of 274.31 g/mol. Its IUPAC name is [2-hydroxy-3-[4-(oxiran-2-ylmethoxy)butoxy]propyl] prop-2-enoate.

Molecular Properties

Compound Name[2-hydroxy-3-[4-(oxiran-2-ylmethoxy)butoxy]propyl] prop-2-enoate
PubChem CID22604997
Molecular FormulaC13H22O6
Molecular Weight274.31 g/mol
Exact Mass274.14
IUPAC Name[2-hydroxy-3-[4-(oxiran-2-ylmethoxy)butoxy]propyl] prop-2-enoate
SMILESC=CC(=O)OCC(O)COCCCCOCC1CO1
InChIInChI=1S/C13H22O6/c1-2-13(15)19-8-11(14)7-16-5-3-4-6-17-9-12-10-18-12/h2,11-12,14H,1,3-10H2
InChIKeyVZTBPNRTJCPFFU-UHFFFAOYSA-N
XLogP0.29
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.31
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [2-hydroxy-3-[4-(oxiran-2-ylmethoxy)butoxy]propyl] prop-2-enoate with MolForge

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Related Compounds

[2-hydroxy-3-[6-(oxiran-2-ylmethoxy)hexoxy]propyl] prop-2-enoate
CID 154601558
6-(oxiran-2-ylmethoxy)hexyl prop-2-enoate
CID 87786721
[2-hydroxy-3-(oxiran-2-ylmethoxyperoxy)propyl] prop-2-enoate
CID 155005132
1-methoxy-3-[4-(oxiran-2-ylmethoxy)butoxy]propan-2-ol;2-[4-(oxiran-2-ylmethoxy)butoxymethyl]oxirane
CID 162098827
[2-hydroxy-3-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)butoxy]propyl] propanoate
CID 123812223
4-(oxetan-2-ylmethoxy)butyl prop-2-enoate
CID 172840371
[2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-(oxiran-2-ylmethoxy)propoxy]phenyl]propan-2-yl]phenoxy]propyl] prop-2-enoate
CID 177277168
[2-hydroxy-3-[2-hydroxy-3-(2-hydroxy-3-prop-2-enoyloxypropoxy)propoxy]propyl] prop-2-enoate;methane
CID 158073431
bis(1-methanidyloxy-3-[3-(oxiran-2-ylmethoxy)propoxy]propan-2-ol);rutherfordium
CID 177273640
oxiran-2-ylmethyl prop-2-enoate;sulfane
CID 174424436
[2-hydroxy-3-[3-[methoxy(dimethyl)silyl]propoxy]propyl] prop-2-enoate;methane
CID 158252465
2-[[(Z)-octadec-9-enoxy]methyl]oxirane;1-[(Z)-octadec-9-enoxy]-3-octoxypropan-2-ol
CID 158034991

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-[4-(oxiran-2-ylmethoxy)butoxy]propyl] prop-2-enoate?
The IUPAC name of [2-hydroxy-3-[4-(oxiran-2-ylmethoxy)butoxy]propyl] prop-2-enoate (CID 22604997) is [2-hydroxy-3-[4-(oxiran-2-ylmethoxy)butoxy]propyl] prop-2-enoate.
What is the SMILES notation for [2-hydroxy-3-[4-(oxiran-2-ylmethoxy)butoxy]propyl] prop-2-enoate?
The canonical SMILES for [2-hydroxy-3-[4-(oxiran-2-ylmethoxy)butoxy]propyl] prop-2-enoate is C=CC(=O)OCC(O)COCCCCOCC1CO1.
What is the InChIKey of [2-hydroxy-3-[4-(oxiran-2-ylmethoxy)butoxy]propyl] prop-2-enoate?
The InChIKey is VZTBPNRTJCPFFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O6/c1-2-13(15)19-8-11(14)7-16-5-3-4-6-17-9-12-10-18-12/h2,11-12,14H,1,3-10H2.
What are the key properties of [2-hydroxy-3-[4-(oxiran-2-ylmethoxy)butoxy]propyl] prop-2-enoate?
[2-hydroxy-3-[4-(oxiran-2-ylmethoxy)butoxy]propyl] prop-2-enoate has a molecular weight of 274.31 g/mol, XLogP of 0.29, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3-[4-(oxiran-2-ylmethoxy)butoxy]propyl] prop-2-enoate is sourced from PubChem (CID 22604997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).