1-propoxypropane-1,2,3-triol

C6H14O4 — CID 19757638

IUPAC1-propoxypropane-1,2,3-triol
SMILESCCCOC(O)C(O)CO
InChIInChI=1S/C6H14O4/c1-2-3-10-6(9)5(8)4-7/h5-9H,2-4H2,1H3
InChIKeyJDDZPJPEINUERK-UHFFFAOYSA-N
MW150.17 g/mol
LogP-0.92
Rot. Bonds5

About 1-propoxypropane-1,2,3-triol

1-propoxypropane-1,2,3-triol (PubChem CID 19757638) has the molecular formula C6H14O4 and a molecular weight of 150.17 g/mol. Its IUPAC name is 1-propoxypropane-1,2,3-triol.

Molecular Properties

Compound Name1-propoxypropane-1,2,3-triol
PubChem CID19757638
Molecular FormulaC6H14O4
Molecular Weight150.17 g/mol
Exact Mass150.09
IUPAC Name1-propoxypropane-1,2,3-triol
SMILESCCCOC(O)C(O)CO
InChIInChI=1S/C6H14O4/c1-2-3-10-6(9)5(8)4-7/h5-9H,2-4H2,1H3
InChIKeyJDDZPJPEINUERK-UHFFFAOYSA-N
XLogP-0.92
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.17
LogP ≤ 5-0.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-hexadecoxypropane-1,2,3-triol
CID 22599446
3-propoxyhexane-1,2-diol
CID 90013661
1-(2-hydroxypropoxy)propane-1,2,3-triol
CID 88703009
butane;butane-1,2,3,4-tetrol
CID 155273073
1-(3-hydroxypropoxy)hexane-1,2-diol
CID 175000015
(2S)-3-ethoxy-3-(2-hydroxyethoxy)propane-1,2-diol
CID 89386326
(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-propoxyhexanamide
CID 89427404
(1R,2S)-1-ethoxybutane-1,2,3,4-tetrol
CID 89316162
2-propoxypentan-1-ol
CID 140655109
(2R,3R,4R)-1-(2-methoxyethoxy)pentane-1,2,3,4,5-pentol
CID 141446098
2-[bis(2-hydroxyethyl)amino]-2-propoxyethanol
CID 141087616
1-propoxypropan-1-ol;hydrate
CID 174406445

Frequently Asked Questions

What is the IUPAC name of 1-propoxypropane-1,2,3-triol?
The IUPAC name of 1-propoxypropane-1,2,3-triol (CID 19757638) is 1-propoxypropane-1,2,3-triol.
What is the SMILES notation for 1-propoxypropane-1,2,3-triol?
The canonical SMILES for 1-propoxypropane-1,2,3-triol is CCCOC(O)C(O)CO.
What is the InChIKey of 1-propoxypropane-1,2,3-triol?
The InChIKey is JDDZPJPEINUERK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O4/c1-2-3-10-6(9)5(8)4-7/h5-9H,2-4H2,1H3.
What are the key properties of 1-propoxypropane-1,2,3-triol?
1-propoxypropane-1,2,3-triol has a molecular weight of 150.17 g/mol, XLogP of -0.92, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propoxypropane-1,2,3-triol is sourced from PubChem (CID 19757638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).