3-ethyl-2,4-bis(hydroxymethyl)-3-(1,2,3-trihydroxypropan-2-yl)pentane-1,2,4,5-tetrol

C12H26O9 — CID 18699204

IUPAC3-ethyl-2,4-bis(hydroxymethyl)-3-(1,2,3-trihydroxypropan-2-yl)pentane-1,2,4,5-tetrol
SMILESCCC(C(O)(CO)CO)(C(O)(CO)CO)C(O)(CO)CO
InChIInChI=1S/C12H26O9/c1-2-12(9(19,3-13)4-14,10(20,5-15)6-16)11(21,7-17)8-18/h13-21H,2-8H2,1H3
InChIKeyZIHWRYGDCZXUBI-UHFFFAOYSA-N
MW314.33 g/mol
LogP-4.47
Rot. Bonds10

About 3-ethyl-2,4-bis(hydroxymethyl)-3-(1,2,3-trihydroxypropan-2-yl)pentane-1,2,4,5-tetrol

3-ethyl-2,4-bis(hydroxymethyl)-3-(1,2,3-trihydroxypropan-2-yl)pentane-1,2,4,5-tetrol (PubChem CID 18699204) has the molecular formula C12H26O9 and a molecular weight of 314.33 g/mol. Its IUPAC name is 3-ethyl-2,4-bis(hydroxymethyl)-3-(1,2,3-trihydroxypropan-2-yl)pentane-1,2,4,5-tetrol.

Molecular Properties

Compound Name3-ethyl-2,4-bis(hydroxymethyl)-3-(1,2,3-trihydroxypropan-2-yl)pentane-1,2,4,5-tetrol
PubChem CID18699204
Molecular FormulaC12H26O9
Molecular Weight314.33 g/mol
Exact Mass314.16
IUPAC Name3-ethyl-2,4-bis(hydroxymethyl)-3-(1,2,3-trihydroxypropan-2-yl)pentane-1,2,4,5-tetrol
SMILESCCC(C(O)(CO)CO)(C(O)(CO)CO)C(O)(CO)CO
InChIInChI=1S/C12H26O9/c1-2-12(9(19,3-13)4-14,10(20,5-15)6-16)11(21,7-17)8-18/h13-21H,2-8H2,1H3
InChIKeyZIHWRYGDCZXUBI-UHFFFAOYSA-N
XLogP-4.47
TPSA182.07 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.33
LogP ≤ 5-4.47
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Analyze 3-ethyl-2,4-bis(hydroxymethyl)-3-(1,2,3-trihydroxypropan-2-yl)pentane-1,2,4,5-tetrol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2,4-bis(hydroxymethyl)-3-(1,2,3-trihydroxypropan-2-yl)pentane-1,2,4,5-tetrol?
The IUPAC name of 3-ethyl-2,4-bis(hydroxymethyl)-3-(1,2,3-trihydroxypropan-2-yl)pentane-1,2,4,5-tetrol (CID 18699204) is 3-ethyl-2,4-bis(hydroxymethyl)-3-(1,2,3-trihydroxypropan-2-yl)pentane-1,2,4,5-tetrol.
What is the SMILES notation for 3-ethyl-2,4-bis(hydroxymethyl)-3-(1,2,3-trihydroxypropan-2-yl)pentane-1,2,4,5-tetrol?
The canonical SMILES for 3-ethyl-2,4-bis(hydroxymethyl)-3-(1,2,3-trihydroxypropan-2-yl)pentane-1,2,4,5-tetrol is CCC(C(O)(CO)CO)(C(O)(CO)CO)C(O)(CO)CO.
What is the InChIKey of 3-ethyl-2,4-bis(hydroxymethyl)-3-(1,2,3-trihydroxypropan-2-yl)pentane-1,2,4,5-tetrol?
The InChIKey is ZIHWRYGDCZXUBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O9/c1-2-12(9(19,3-13)4-14,10(20,5-15)6-16)11(21,7-17)8-18/h13-21H,2-8H2,1H3.
What are the key properties of 3-ethyl-2,4-bis(hydroxymethyl)-3-(1,2,3-trihydroxypropan-2-yl)pentane-1,2,4,5-tetrol?
3-ethyl-2,4-bis(hydroxymethyl)-3-(1,2,3-trihydroxypropan-2-yl)pentane-1,2,4,5-tetrol has a molecular weight of 314.33 g/mol, XLogP of -4.47, 10 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2,4-bis(hydroxymethyl)-3-(1,2,3-trihydroxypropan-2-yl)pentane-1,2,4,5-tetrol is sourced from PubChem (CID 18699204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).