3-(1-hydroxy-1-prop-2-enoxypropan-2-yl)oxypropane-1,2-diol

C9H18O5 — CID 3024892

IUPAC3-(1-hydroxy-1-prop-2-enoxypropan-2-yl)oxypropane-1,2-diol
SMILESC=CCOC(O)C(C)OCC(O)CO
InChIInChI=1S/C9H18O5/c1-3-4-13-9(12)7(2)14-6-8(11)5-10/h3,7-12H,1,4-6H2,2H3
InChIKeyKXAKFWYDMVGNNG-UHFFFAOYSA-N
MW206.24 g/mol
LogP-0.73
Rot. Bonds8

About 3-(1-hydroxy-1-prop-2-enoxypropan-2-yl)oxypropane-1,2-diol

3-(1-hydroxy-1-prop-2-enoxypropan-2-yl)oxypropane-1,2-diol (PubChem CID 3024892) has the molecular formula C9H18O5 and a molecular weight of 206.24 g/mol. Its IUPAC name is 3-(1-hydroxy-1-prop-2-enoxypropan-2-yl)oxypropane-1,2-diol.

Molecular Properties

Compound Name3-(1-hydroxy-1-prop-2-enoxypropan-2-yl)oxypropane-1,2-diol
PubChem CID3024892
Molecular FormulaC9H18O5
Molecular Weight206.24 g/mol
Exact Mass206.12
IUPAC Name3-(1-hydroxy-1-prop-2-enoxypropan-2-yl)oxypropane-1,2-diol
SMILESC=CCOC(O)C(C)OCC(O)CO
InChIInChI=1S/C9H18O5/c1-3-4-13-9(12)7(2)14-6-8(11)5-10/h3,7-12H,1,4-6H2,2H3
InChIKeyKXAKFWYDMVGNNG-UHFFFAOYSA-N
XLogP-0.73
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 5-0.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 3-(1-hydroxy-1-prop-2-enoxypropan-2-yl)oxypropane-1,2-diol?
The IUPAC name of 3-(1-hydroxy-1-prop-2-enoxypropan-2-yl)oxypropane-1,2-diol (CID 3024892) is 3-(1-hydroxy-1-prop-2-enoxypropan-2-yl)oxypropane-1,2-diol.
What is the SMILES notation for 3-(1-hydroxy-1-prop-2-enoxypropan-2-yl)oxypropane-1,2-diol?
The canonical SMILES for 3-(1-hydroxy-1-prop-2-enoxypropan-2-yl)oxypropane-1,2-diol is C=CCOC(O)C(C)OCC(O)CO.
What is the InChIKey of 3-(1-hydroxy-1-prop-2-enoxypropan-2-yl)oxypropane-1,2-diol?
The InChIKey is KXAKFWYDMVGNNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O5/c1-3-4-13-9(12)7(2)14-6-8(11)5-10/h3,7-12H,1,4-6H2,2H3.
What are the key properties of 3-(1-hydroxy-1-prop-2-enoxypropan-2-yl)oxypropane-1,2-diol?
3-(1-hydroxy-1-prop-2-enoxypropan-2-yl)oxypropane-1,2-diol has a molecular weight of 206.24 g/mol, XLogP of -0.73, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-hydroxy-1-prop-2-enoxypropan-2-yl)oxypropane-1,2-diol is sourced from PubChem (CID 3024892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).