1-prop-2-enoxy-2-prop-2-enylpropane-1,3-diol

C9H16O3 — CID 57191826

IUPAC1-prop-2-enoxy-2-prop-2-enylpropane-1,3-diol
SMILESC=CCOC(O)C(CO)CC=C
InChIInChI=1S/C9H16O3/c1-3-5-8(7-10)9(11)12-6-4-2/h3-4,8-11H,1-2,5-7H2
InChIKeyBHOLTKQQQSMCFG-UHFFFAOYSA-N
MW172.22 g/mol
LogP0.69
Rot. Bonds7

About 1-prop-2-enoxy-2-prop-2-enylpropane-1,3-diol

1-prop-2-enoxy-2-prop-2-enylpropane-1,3-diol (PubChem CID 57191826) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is 1-prop-2-enoxy-2-prop-2-enylpropane-1,3-diol.

Molecular Properties

Compound Name1-prop-2-enoxy-2-prop-2-enylpropane-1,3-diol
PubChem CID57191826
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name1-prop-2-enoxy-2-prop-2-enylpropane-1,3-diol
SMILESC=CCOC(O)C(CO)CC=C
InChIInChI=1S/C9H16O3/c1-3-5-8(7-10)9(11)12-6-4-2/h3-4,8-11H,1-2,5-7H2
InChIKeyBHOLTKQQQSMCFG-UHFFFAOYSA-N
XLogP0.69
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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1-(2,3-Dimethylbut-3-en-2-yloxy)-2-ethylbut-3-en-1-ol
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2-[Bis(prop-2-enoxy)methyl]butan-1-ol;titanium
CID 88617176
1-Prop-2-enoxypent-4-en-1-ol
CID 90924143
1-Prop-2-enoxyhex-5-en-1-ol
CID 91566466
3-Ethenyl-1-[3-(2-hydroxyethyl)penta-1,4-dien-3-yloxy]pent-4-ene-1,3-diol
CID 118378451
(2S,3R)-3-(methoxymethoxy)-2-methylpent-4-en-1-ol
CID 121380686
2-[Bis(prop-2-enoxy)methyl]butan-1-ol
CID 88617177
3-Ethenyl-3-(1-ethoxyethoxy)pent-4-en-1-ol
CID 121219272
(2R,3R)-3-(methoxymethoxy)-2-methylpent-4-en-1-ol
CID 129353592

Frequently Asked Questions

What is the IUPAC name of 1-prop-2-enoxy-2-prop-2-enylpropane-1,3-diol?
The IUPAC name of 1-prop-2-enoxy-2-prop-2-enylpropane-1,3-diol (CID 57191826) is 1-prop-2-enoxy-2-prop-2-enylpropane-1,3-diol.
What is the SMILES notation for 1-prop-2-enoxy-2-prop-2-enylpropane-1,3-diol?
The canonical SMILES for 1-prop-2-enoxy-2-prop-2-enylpropane-1,3-diol is C=CCOC(O)C(CO)CC=C.
What is the InChIKey of 1-prop-2-enoxy-2-prop-2-enylpropane-1,3-diol?
The InChIKey is BHOLTKQQQSMCFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-3-5-8(7-10)9(11)12-6-4-2/h3-4,8-11H,1-2,5-7H2.
What are the key properties of 1-prop-2-enoxy-2-prop-2-enylpropane-1,3-diol?
1-prop-2-enoxy-2-prop-2-enylpropane-1,3-diol has a molecular weight of 172.22 g/mol, XLogP of 0.69, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-prop-2-enoxy-2-prop-2-enylpropane-1,3-diol is sourced from PubChem (CID 57191826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).