2-prop-2-enylpropane-1,1,3-triol

C6H12O3 — CID 87898670

IUPAC2-prop-2-enylpropane-1,1,3-triol
SMILESC=CCC(CO)C(O)O
InChIInChI=1S/C6H12O3/c1-2-3-5(4-7)6(8)9/h2,5-9H,1,3-4H2
InChIKeyWARUQNRJXMPLRD-UHFFFAOYSA-N
MW132.16 g/mol
LogP-0.52
Rot. Bonds4

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

2-prop-2-enylpropane-1,1,3-triol (PubChem CID 87898670) has the molecular formula C6H12O3 and a molecular weight of 132.16 g/mol. Its IUPAC name is 2-prop-2-enylpropane-1,1,3-triol.

Molecular Properties

Compound Name2-prop-2-enylpropane-1,1,3-triol
PubChem CID87898670
Molecular FormulaC6H12O3
Molecular Weight132.16 g/mol
Exact Mass132.08
IUPAC Name2-prop-2-enylpropane-1,1,3-triol
SMILESC=CCC(CO)C(O)O
InChIInChI=1S/C6H12O3/c1-2-3-5(4-7)6(8)9/h2,5-9H,1,3-4H2
InChIKeyWARUQNRJXMPLRD-UHFFFAOYSA-N
XLogP-0.52
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.16
LogP ≤ 5-0.52
H-Bond Donors ≤ 53
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

3-prop-2-enylbutane-1,2,4-triol
CID 13198343
2-prop-2-enylpent-4-en-1-ol
CID 14895210
(2R)-2-methylhex-5-ene-1,3-diol
CID 130652300
(2R,3R,4R)-oct-7-ene-1,2,3,4,5-pentol
CID 134906193
(2R,3R,4R,5S,6R)-non-8-ene-1,2,3,4,5,6-hexol
CID 87557711
4-propan-2-ylhepta-1,6-diene
CID 14140894
3-(1,2-dihydroxyhex-5-en-3-yloxy)hex-5-ene-1,2-diol
CID 57018640
tert-butyl (2E,4R,5R)-4-hydroxy-5-(hydroxymethyl)octa-2,7-dienoate
CID 122373670
methanol;(2S)-2-methylpent-4-en-1-ol
CID 143099829
hex-5-ene-1,3-diol
CID 15626312
2-(hydroxymethyl)butane-1,1,4-triol
CID 87270153
(2R,3S)-4-phenylmethoxy-2-prop-2-enylbutane-1,3-diol
CID 13355189

Frequently Asked Questions

What is the IUPAC name of 2-prop-2-enylpropane-1,1,3-triol?
The IUPAC name of 2-prop-2-enylpropane-1,1,3-triol (CID 87898670) is 2-prop-2-enylpropane-1,1,3-triol.
What is the SMILES notation for 2-prop-2-enylpropane-1,1,3-triol?
The canonical SMILES for 2-prop-2-enylpropane-1,1,3-triol is C=CCC(CO)C(O)O.
What is the InChIKey of 2-prop-2-enylpropane-1,1,3-triol?
The InChIKey is WARUQNRJXMPLRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O3/c1-2-3-5(4-7)6(8)9/h2,5-9H,1,3-4H2.
What are the key properties of 2-prop-2-enylpropane-1,1,3-triol?
2-prop-2-enylpropane-1,1,3-triol has a molecular weight of 132.16 g/mol, XLogP of -0.52, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-enylpropane-1,1,3-triol is sourced from PubChem (CID 87898670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).