1-prop-2-enoxypropane-1,2,3-triol

C6H12O4 — CID 54335133

IUPAC1-prop-2-enoxypropane-1,2,3-triol
SMILESC=CCOC(O)C(O)CO
InChIInChI=1S/C6H12O4/c1-2-3-10-6(9)5(8)4-7/h2,5-9H,1,3-4H2
InChIKeyTUXZAHKFWSTNNN-UHFFFAOYSA-N
MW148.16 g/mol
LogP-1.14
Rot. Bonds5

About 1-prop-2-enoxypropane-1,2,3-triol

1-prop-2-enoxypropane-1,2,3-triol (PubChem CID 54335133) has the molecular formula C6H12O4 and a molecular weight of 148.16 g/mol. Its IUPAC name is 1-prop-2-enoxypropane-1,2,3-triol.

Molecular Properties

Compound Name1-prop-2-enoxypropane-1,2,3-triol
PubChem CID54335133
Molecular FormulaC6H12O4
Molecular Weight148.16 g/mol
Exact Mass148.07
IUPAC Name1-prop-2-enoxypropane-1,2,3-triol
SMILESC=CCOC(O)C(O)CO
InChIInChI=1S/C6H12O4/c1-2-3-10-6(9)5(8)4-7/h2,5-9H,1,3-4H2
InChIKeyTUXZAHKFWSTNNN-UHFFFAOYSA-N
XLogP-1.14
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.16
LogP ≤ 5-1.14
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

Glyceryl Allyl Ether
CID 78950
2(or 3)-(2-Propen-1-yloxy)-1,?-propanediol
CID 91289
1,3-Dioxan-5-ol, 2-ethenyl-, cis-
CID 85274
1,3-Dioxolane-4-methanol, 2-ethenyl-, cis-
CID 545210
[(2S,4S)-2-ethenyl-1,3-dioxolan-4-yl]methanol
CID 21116083
[(2r,4s)-2-Ethenyl-1,3-dioxolan-4-yl]methanol
CID 85272
1,3-Dioxolane-4-methanol, 2-ethenyl-, trans-
CID 85273
cis-2-Vinyl-1,3-dioxolane-4-methanol
CID 21116082
3-(3-(Allyloxy)hydroxypropoxy)propane-1,2-diol
CID 44151794
2-Allyloxy-1,2-propanediol
CID 57425420
1-(Prop-2-enyloxy)-propane-2,3-diol
CID 6994266
3-(3-(Allyloxy)-1-hydroxypropoxy)propane-1,2-diol
CID 3023203

Frequently Asked Questions

What is the IUPAC name of 1-prop-2-enoxypropane-1,2,3-triol?
The IUPAC name of 1-prop-2-enoxypropane-1,2,3-triol (CID 54335133) is 1-prop-2-enoxypropane-1,2,3-triol.
What is the SMILES notation for 1-prop-2-enoxypropane-1,2,3-triol?
The canonical SMILES for 1-prop-2-enoxypropane-1,2,3-triol is C=CCOC(O)C(O)CO.
What is the InChIKey of 1-prop-2-enoxypropane-1,2,3-triol?
The InChIKey is TUXZAHKFWSTNNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O4/c1-2-3-10-6(9)5(8)4-7/h2,5-9H,1,3-4H2.
What are the key properties of 1-prop-2-enoxypropane-1,2,3-triol?
1-prop-2-enoxypropane-1,2,3-triol has a molecular weight of 148.16 g/mol, XLogP of -1.14, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-prop-2-enoxypropane-1,2,3-triol is sourced from PubChem (CID 54335133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).