1,1-dihydroxypropan-2-one;propane-1,1,1-triol

C6H14O6 — CID 141396030

IUPAC1,1-dihydroxypropan-2-one;propane-1,1,1-triol
SMILESCC(=O)C(O)O.CCC(O)(O)O
InChIInChI=1S/C3H8O3.C3H6O3/c1-2-3(4,5)6;1-2(4)3(5)6/h4-6H,2H2,1H3;3,5-6H,1H3
InChIKeyRJGLUXNKEJZIDN-UHFFFAOYSA-N
MW182.17 g/mol
LogP-2.09
Rot. Bonds2

About 1,1-dihydroxypropan-2-one;propane-1,1,1-triol

1,1-dihydroxypropan-2-one;propane-1,1,1-triol (PubChem CID 141396030) has the molecular formula C6H14O6 and a molecular weight of 182.17 g/mol. Its IUPAC name is 1,1-dihydroxypropan-2-one;propane-1,1,1-triol.

Molecular Properties

Compound Name1,1-dihydroxypropan-2-one;propane-1,1,1-triol
PubChem CID141396030
Molecular FormulaC6H14O6
Molecular Weight182.17 g/mol
Exact Mass182.08
IUPAC Name1,1-dihydroxypropan-2-one;propane-1,1,1-triol
SMILESCC(=O)C(O)O.CCC(O)(O)O
InChIInChI=1S/C3H8O3.C3H6O3/c1-2-3(4,5)6;1-2(4)3(5)6/h4-6H,2H2,1H3;3,5-6H,1H3
InChIKeyRJGLUXNKEJZIDN-UHFFFAOYSA-N
XLogP-2.09
TPSA118.22 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.17
LogP ≤ 5-2.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1,1-dihydroxypropan-2-one;bis(2-hydroxyacetic acid)
CID 160783173
tris(propane-1,1,1-triol);bis(propane-1,2,3-triol)
CID 173016399
bis(1,1-dihydroxypropan-2-one);phosphoric acid
CID 87667441
carbamic acid;formaldehyde;propane-1,1,1-triol
CID 173133385
bis(propane-1,1,1-triol);tris(prop-2-enoic acid)
CID 160840760
acetic acid;methanetriol
CID 174483633
2,3-diethyl-2,3-dihydroxybutanedioic acid;propan-2-ol
CID 134329051
tris(nitric acid);propane-1,1,1-triol
CID 173173242
tricalcium;1,1-dihydroxypropan-2-one;diphosphate
CID 159230543
3-hydroxypentan-2-one;zinc
CID 174642767
(3R,4S)-4-hydroxy-3-methylheptan-2-one
CID 13172578
(3S,4R)-5-ethyl-4-hydroxy-3-methylheptan-2-one
CID 165348776

Frequently Asked Questions

What is the IUPAC name of 1,1-dihydroxypropan-2-one;propane-1,1,1-triol?
The IUPAC name of 1,1-dihydroxypropan-2-one;propane-1,1,1-triol (CID 141396030) is 1,1-dihydroxypropan-2-one;propane-1,1,1-triol.
What is the SMILES notation for 1,1-dihydroxypropan-2-one;propane-1,1,1-triol?
The canonical SMILES for 1,1-dihydroxypropan-2-one;propane-1,1,1-triol is CC(=O)C(O)O.CCC(O)(O)O.
What is the InChIKey of 1,1-dihydroxypropan-2-one;propane-1,1,1-triol?
The InChIKey is RJGLUXNKEJZIDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8O3.C3H6O3/c1-2-3(4,5)6;1-2(4)3(5)6/h4-6H,2H2,1H3;3,5-6H,1H3.
What are the key properties of 1,1-dihydroxypropan-2-one;propane-1,1,1-triol?
1,1-dihydroxypropan-2-one;propane-1,1,1-triol has a molecular weight of 182.17 g/mol, XLogP of -2.09, 2 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dihydroxypropan-2-one;propane-1,1,1-triol is sourced from PubChem (CID 141396030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).