3-(1-hydroxybut-2-enoxy)propane-1,2-diol

C7H14O4 — CID 91071629

IUPAC3-(1-hydroxybut-2-enoxy)propane-1,2-diol
SMILESCC=CC(O)OCC(O)CO
InChIInChI=1S/C7H14O4/c1-2-3-7(10)11-5-6(9)4-8/h2-3,6-10H,4-5H2,1H3
InChIKeyDVSNAPPAYDKDAG-UHFFFAOYSA-N
MW162.19 g/mol
LogP-0.75
Rot. Bonds5

About 3-(1-hydroxybut-2-enoxy)propane-1,2-diol

3-(1-hydroxybut-2-enoxy)propane-1,2-diol (PubChem CID 91071629) has the molecular formula C7H14O4 and a molecular weight of 162.19 g/mol. Its IUPAC name is 3-(1-hydroxybut-2-enoxy)propane-1,2-diol.

Molecular Properties

Compound Name3-(1-hydroxybut-2-enoxy)propane-1,2-diol
PubChem CID91071629
Molecular FormulaC7H14O4
Molecular Weight162.19 g/mol
Exact Mass162.09
IUPAC Name3-(1-hydroxybut-2-enoxy)propane-1,2-diol
SMILESCC=CC(O)OCC(O)CO
InChIInChI=1S/C7H14O4/c1-2-3-7(10)11-5-6(9)4-8/h2-3,6-10H,4-5H2,1H3
InChIKeyDVSNAPPAYDKDAG-UHFFFAOYSA-N
XLogP-0.75
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.19
LogP ≤ 5-0.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-3-[(E)-prop-1-enoxy]propane-1,2-diol
CID 131246750
3-(3-methylpent-3-en-2-yloxy)propane-1,2-diol
CID 173222430
3-[1-[1-(2,3-dihydroxypropoxy)ethoxy]ethoxy]propane-1,2-diol
CID 87843229
3-(2,3-dihydroxypropoxy)propane-1,2-diol;propane-1,2,3-triol
CID 87090459
2-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]propane-1,3-diol
CID 134863020
magnesium;3-(2,3-dihydroxypropoxy)propane-1,2-diol;dichloride
CID 174372262
1-[(2S)-2,3-dihydroxypropoxy]-1-hydroxypropan-2-one
CID 174650131
3-[3-[3-[2-[2,3-bis[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]propoxy]-3-[1-(2,3-dihydroxypropoxy)-3-[1-(2,3-dihydroxypropoxy)-3-[3-(2,3-dihydroxypropoxy)-2-[3-(2,3-dihydroxypropoxy)-2-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]propoxy]propoxy]propan-2-yl]oxypropan-2-yl]oxypropoxy]-2-(2,3-dihydroxypropoxy)propoxy]-2-hydroxypropoxy]propane-1,2-diol
CID 58807552
3-(4-hydroxypentan-2-yloxy)propane-1,2-diol
CID 126566671
3-(2,3-dihydroxypropoxy)propane-1,2-diol;formic acid
CID 174848514
3-[1-(2,3-dihydroxypropoxy)dodecoxy]propane-1,2-diol
CID 23193769
2-(2,3-dihydroxypropoxy)propanenitrile
CID 54069244

Frequently Asked Questions

What is the IUPAC name of 3-(1-hydroxybut-2-enoxy)propane-1,2-diol?
The IUPAC name of 3-(1-hydroxybut-2-enoxy)propane-1,2-diol (CID 91071629) is 3-(1-hydroxybut-2-enoxy)propane-1,2-diol.
What is the SMILES notation for 3-(1-hydroxybut-2-enoxy)propane-1,2-diol?
The canonical SMILES for 3-(1-hydroxybut-2-enoxy)propane-1,2-diol is CC=CC(O)OCC(O)CO.
What is the InChIKey of 3-(1-hydroxybut-2-enoxy)propane-1,2-diol?
The InChIKey is DVSNAPPAYDKDAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O4/c1-2-3-7(10)11-5-6(9)4-8/h2-3,6-10H,4-5H2,1H3.
What are the key properties of 3-(1-hydroxybut-2-enoxy)propane-1,2-diol?
3-(1-hydroxybut-2-enoxy)propane-1,2-diol has a molecular weight of 162.19 g/mol, XLogP of -0.75, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-hydroxybut-2-enoxy)propane-1,2-diol is sourced from PubChem (CID 91071629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).