[2-hydroxy-3-[2-hydroxy-3-(oxiran-2-ylmethoxy)propoxy]propyl] hexa-2,4-dienoate

C15H24O7 — CID 123289262

IUPAC[2-hydroxy-3-[2-hydroxy-3-(oxiran-2-ylmethoxy)propoxy]propyl] hexa-2,4-dienoate
SMILESCC=CC=CC(=O)OCC(O)COCC(O)COCC1CO1
InChIInChI=1S/C15H24O7/c1-2-3-4-5-15(18)22-9-13(17)8-19-6-12(16)7-20-10-14-11-21-14/h2-5,12-14,16-17H,6-11H2,1H3
InChIKeyUOYLKVWODRAWOH-UHFFFAOYSA-N
MW316.35 g/mol
LogP-0.18
Rot. Bonds12

About [2-hydroxy-3-[2-hydroxy-3-(oxiran-2-ylmethoxy)propoxy]propyl] hexa-2,4-dienoate

[2-hydroxy-3-[2-hydroxy-3-(oxiran-2-ylmethoxy)propoxy]propyl] hexa-2,4-dienoate (PubChem CID 123289262) has the molecular formula C15H24O7 and a molecular weight of 316.35 g/mol. Its IUPAC name is [2-hydroxy-3-[2-hydroxy-3-(oxiran-2-ylmethoxy)propoxy]propyl] hexa-2,4-dienoate.

Molecular Properties

Compound Name[2-hydroxy-3-[2-hydroxy-3-(oxiran-2-ylmethoxy)propoxy]propyl] hexa-2,4-dienoate
PubChem CID123289262
Molecular FormulaC15H24O7
Molecular Weight316.35 g/mol
Exact Mass316.15
IUPAC Name[2-hydroxy-3-[2-hydroxy-3-(oxiran-2-ylmethoxy)propoxy]propyl] hexa-2,4-dienoate
SMILESCC=CC=CC(=O)OCC(O)COCC(O)COCC1CO1
InChIInChI=1S/C15H24O7/c1-2-3-4-5-15(18)22-9-13(17)8-19-6-12(16)7-20-10-14-11-21-14/h2-5,12-14,16-17H,6-11H2,1H3
InChIKeyUOYLKVWODRAWOH-UHFFFAOYSA-N
XLogP-0.18
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 5-0.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-[2-hydroxy-3-(oxiran-2-ylmethoxy)propoxy]propyl] hexa-2,4-dienoate?
The IUPAC name of [2-hydroxy-3-[2-hydroxy-3-(oxiran-2-ylmethoxy)propoxy]propyl] hexa-2,4-dienoate (CID 123289262) is [2-hydroxy-3-[2-hydroxy-3-(oxiran-2-ylmethoxy)propoxy]propyl] hexa-2,4-dienoate.
What is the SMILES notation for [2-hydroxy-3-[2-hydroxy-3-(oxiran-2-ylmethoxy)propoxy]propyl] hexa-2,4-dienoate?
The canonical SMILES for [2-hydroxy-3-[2-hydroxy-3-(oxiran-2-ylmethoxy)propoxy]propyl] hexa-2,4-dienoate is CC=CC=CC(=O)OCC(O)COCC(O)COCC1CO1.
What is the InChIKey of [2-hydroxy-3-[2-hydroxy-3-(oxiran-2-ylmethoxy)propoxy]propyl] hexa-2,4-dienoate?
The InChIKey is UOYLKVWODRAWOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O7/c1-2-3-4-5-15(18)22-9-13(17)8-19-6-12(16)7-20-10-14-11-21-14/h2-5,12-14,16-17H,6-11H2,1H3.
What are the key properties of [2-hydroxy-3-[2-hydroxy-3-(oxiran-2-ylmethoxy)propoxy]propyl] hexa-2,4-dienoate?
[2-hydroxy-3-[2-hydroxy-3-(oxiran-2-ylmethoxy)propoxy]propyl] hexa-2,4-dienoate has a molecular weight of 316.35 g/mol, XLogP of -0.18, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3-[2-hydroxy-3-(oxiran-2-ylmethoxy)propoxy]propyl] hexa-2,4-dienoate is sourced from PubChem (CID 123289262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).