2-ethyl-2-[3-(1-hydroxy-2-methylprop-2-enoxy)propoxy]propane-1,3-diol

C12H24O5 — CID 58836384

IUPAC2-ethyl-2-[3-(1-hydroxy-2-methylprop-2-enoxy)propoxy]propane-1,3-diol
SMILESC=C(C)C(O)OCCCOC(CC)(CO)CO
InChIInChI=1S/C12H24O5/c1-4-12(8-13,9-14)17-7-5-6-16-11(15)10(2)3/h11,13-15H,2,4-9H2,1,3H3
InChIKeyFBHFXLOTOJOLBY-UHFFFAOYSA-N
MW248.32 g/mol
LogP0.44
Rot. Bonds10

About 2-ethyl-2-[3-(1-hydroxy-2-methylprop-2-enoxy)propoxy]propane-1,3-diol

2-ethyl-2-[3-(1-hydroxy-2-methylprop-2-enoxy)propoxy]propane-1,3-diol (PubChem CID 58836384) has the molecular formula C12H24O5 and a molecular weight of 248.32 g/mol. Its IUPAC name is 2-ethyl-2-[3-(1-hydroxy-2-methylprop-2-enoxy)propoxy]propane-1,3-diol.

Molecular Properties

Compound Name2-ethyl-2-[3-(1-hydroxy-2-methylprop-2-enoxy)propoxy]propane-1,3-diol
PubChem CID58836384
Molecular FormulaC12H24O5
Molecular Weight248.32 g/mol
Exact Mass248.16
IUPAC Name2-ethyl-2-[3-(1-hydroxy-2-methylprop-2-enoxy)propoxy]propane-1,3-diol
SMILESC=C(C)C(O)OCCCOC(CC)(CO)CO
InChIInChI=1S/C12H24O5/c1-4-12(8-13,9-14)17-7-5-6-16-11(15)10(2)3/h11,13-15H,2,4-9H2,1,3H3
InChIKeyFBHFXLOTOJOLBY-UHFFFAOYSA-N
XLogP0.44
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 50.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(1-hydroxy-2-methylprop-2-enoxy)ethoxy]-2-methylprop-2-en-1-ol
CID 15787829
2-ethyl-2-prop-2-enoxypropane-1,3-diol
CID 11457842
2-ethyl-2-[5-[methyl-bis(trimethylsilyloxy)silyl]pentoxy]propane-1,3-diol
CID 140891436
2-methyl-1-(2,2,2-trifluoroethoxy)prop-2-en-1-ol
CID 144715413
1-[3-[[dimethyl(trimethylsilyloxy)silyl]oxy-dimethylsilyl]propoxy]-2-methylprop-2-en-1-ol
CID 20705477
4-[3-(hydroxymethyl)-3-methylpentoxy]-2,4-dimethylhex-1-en-3-one
CID 89307508
3-dodecoxy-1-(hydroxyamino)-3-(2-hydroxyethyl)pentane-1,5-diol
CID 172752148
3-butoxy-3-ethylpentanamide
CID 146302491
[1-(3,5-dimethyl-4-oxohex-5-en-3-yl)oxy-3-ethylpentan-3-yl] 2-methylprop-2-enoate
CID 139548622
2-[3-[dimethyl(trimethylsilyloxy)silyl]propoxy]-2-[[2-[3-[dimethyl(trimethylsilyloxy)silyl]propoxy]-2-(hydroxymethyl)butyl]peroxymethyl]butan-1-ol;methane
CID 123576942
2-ethyl-2-iodophosphanyloxybutan-1-ol
CID 157032032
2-ethyl-2-(4,4,5,5,5-pentafluoropentoxy)propane-1,3-diol;2-ethyl-2-(4,4,4-trifluorobutoxy)propane-1,3-diol;2-ethyl-2-(2,2,2-trifluoroethoxy)propane-1,3-diol;2-ethyl-2-(3,3,3-trifluoropropoxy)propane-1,3-diol;2-methyl-2-(4,4,5,5,5-pentafluoropentoxy)propane-1,3-diol;2-methyl-2-(4,4,4-trifluorobutoxy)propane-1,3-diol;2-methyl-2-(2,2,2-trifluoroethoxy)propane-1,3-diol;2-methyl-2-(3,3,3-trifluoropropoxy)propane-1,3-diol;2-(4,4,5,5,5-pentafluoropentoxy)propane-1,3-diol;2-(4,4,4-trifluorobutoxy)propane-1,3-diol;2-(trifluoromethylperoxy)propane-1,3-diol;2-(3,3,3-trifluoropropoxy)propane-1,3-diol
CID 159472145

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[3-(1-hydroxy-2-methylprop-2-enoxy)propoxy]propane-1,3-diol?
The IUPAC name of 2-ethyl-2-[3-(1-hydroxy-2-methylprop-2-enoxy)propoxy]propane-1,3-diol (CID 58836384) is 2-ethyl-2-[3-(1-hydroxy-2-methylprop-2-enoxy)propoxy]propane-1,3-diol.
What is the SMILES notation for 2-ethyl-2-[3-(1-hydroxy-2-methylprop-2-enoxy)propoxy]propane-1,3-diol?
The canonical SMILES for 2-ethyl-2-[3-(1-hydroxy-2-methylprop-2-enoxy)propoxy]propane-1,3-diol is C=C(C)C(O)OCCCOC(CC)(CO)CO.
What is the InChIKey of 2-ethyl-2-[3-(1-hydroxy-2-methylprop-2-enoxy)propoxy]propane-1,3-diol?
The InChIKey is FBHFXLOTOJOLBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O5/c1-4-12(8-13,9-14)17-7-5-6-16-11(15)10(2)3/h11,13-15H,2,4-9H2,1,3H3.
What are the key properties of 2-ethyl-2-[3-(1-hydroxy-2-methylprop-2-enoxy)propoxy]propane-1,3-diol?
2-ethyl-2-[3-(1-hydroxy-2-methylprop-2-enoxy)propoxy]propane-1,3-diol has a molecular weight of 248.32 g/mol, XLogP of 0.44, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[3-(1-hydroxy-2-methylprop-2-enoxy)propoxy]propane-1,3-diol is sourced from PubChem (CID 58836384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).