2-[(E)-prop-1-enyl]propane-1,2,3-triol

C6H12O3 — CID 15625765

IUPAC2-[(E)-prop-1-enyl]propane-1,2,3-triol
SMILESC/C=C/C(O)(CO)CO
InChIInChI=1S/C6H12O3/c1-2-3-6(9,4-7)5-8/h2-3,7-9H,4-5H2,1H3/b3-2+
InChIKeyFQBUBQQSCDRPQS-NSCUHMNNSA-N
MW132.16 g/mol
LogP-0.72
Rot. Bonds3

About 2-[(E)-prop-1-enyl]propane-1,2,3-triol

2-[(E)-prop-1-enyl]propane-1,2,3-triol (PubChem CID 15625765) has the molecular formula C6H12O3 and a molecular weight of 132.16 g/mol. Its IUPAC name is 2-[(E)-prop-1-enyl]propane-1,2,3-triol.

Molecular Properties

Compound Name2-[(E)-prop-1-enyl]propane-1,2,3-triol
PubChem CID15625765
Molecular FormulaC6H12O3
Molecular Weight132.16 g/mol
Exact Mass132.08
IUPAC Name2-[(E)-prop-1-enyl]propane-1,2,3-triol
SMILESC/C=C/C(O)(CO)CO
InChIInChI=1S/C6H12O3/c1-2-3-6(9,4-7)5-8/h2-3,7-9H,4-5H2,1H3/b3-2+
InChIKeyFQBUBQQSCDRPQS-NSCUHMNNSA-N
XLogP-0.72
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.16
LogP ≤ 5-0.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-Methylbut-3-ene-1,2-diol
CID 185554
2,6-Octadiene-4,5-diol
CID 5366238
1,5-Heptadiene-3,4-diol
CID 5366240
(2S,3E,6E)-2,6-dimethylocta-3,6-diene-1,2,8-triol
CID 162903139
(2R,3E,6E)-2,6-dimethylocta-3,6-diene-1,2,8-triol
CID 162903140
trans-(2r12s)-1,2-Dihydroxy-3-pentene
CID 12659788
cis-(2r12s)-1,2-Dihydroxy-3-pentene
CID 23243274
Hepta-1,5-diene-3,4-diol
CID 40187
Dipropenylglykol
CID 314757
(2R)-2-methylbut-3-ene-1,2-diol
CID 10176101
(2Z)-4-Methylpent-2-ene-1,4-diol
CID 13183211
Propenylglycerol
CID 54147695

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-prop-1-enyl]propane-1,2,3-triol?
The IUPAC name of 2-[(E)-prop-1-enyl]propane-1,2,3-triol (CID 15625765) is 2-[(E)-prop-1-enyl]propane-1,2,3-triol.
What is the SMILES notation for 2-[(E)-prop-1-enyl]propane-1,2,3-triol?
The canonical SMILES for 2-[(E)-prop-1-enyl]propane-1,2,3-triol is C/C=C/C(O)(CO)CO.
What is the InChIKey of 2-[(E)-prop-1-enyl]propane-1,2,3-triol?
The InChIKey is FQBUBQQSCDRPQS-NSCUHMNNSA-N. The full InChI is InChI=1S/C6H12O3/c1-2-3-6(9,4-7)5-8/h2-3,7-9H,4-5H2,1H3/b3-2+.
What are the key properties of 2-[(E)-prop-1-enyl]propane-1,2,3-triol?
2-[(E)-prop-1-enyl]propane-1,2,3-triol has a molecular weight of 132.16 g/mol, XLogP of -0.72, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-prop-1-enyl]propane-1,2,3-triol is sourced from PubChem (CID 15625765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).