2,2-bis(hydroxymethyl)propane-1,3-diol;[3-hydroxy-2,2-bis(hydroxymethyl)propyl] propanoate

C13H28O9 — CID 160951449

IUPAC2,2-bis(hydroxymethyl)propane-1,3-diol;[3-hydroxy-2,2-bis(hydroxymethyl)propyl] propanoate
SMILESCCC(=O)OCC(CO)(CO)CO.OCC(CO)(CO)CO
InChIInChI=1S/C8H16O5.C5H12O4/c1-2-7(12)13-6-8(3-9,4-10)5-11;6-1-5(2-7,3-8)4-9/h9-11H,2-6H2,1H3;6-9H,1-4H2
InChIKeySVUVNTOKMMQKFL-UHFFFAOYSA-N
MW328.36 g/mol
LogP-3.16
Rot. Bonds10

About 2,2-bis(hydroxymethyl)propane-1,3-diol;[3-hydroxy-2,2-bis(hydroxymethyl)propyl] propanoate

2,2-bis(hydroxymethyl)propane-1,3-diol;[3-hydroxy-2,2-bis(hydroxymethyl)propyl] propanoate (PubChem CID 160951449) has the molecular formula C13H28O9 and a molecular weight of 328.36 g/mol. Its IUPAC name is 2,2-bis(hydroxymethyl)propane-1,3-diol;[3-hydroxy-2,2-bis(hydroxymethyl)propyl] propanoate.

Molecular Properties

Compound Name2,2-bis(hydroxymethyl)propane-1,3-diol;[3-hydroxy-2,2-bis(hydroxymethyl)propyl] propanoate
PubChem CID160951449
Molecular FormulaC13H28O9
Molecular Weight328.36 g/mol
Exact Mass328.17
IUPAC Name2,2-bis(hydroxymethyl)propane-1,3-diol;[3-hydroxy-2,2-bis(hydroxymethyl)propyl] propanoate
SMILESCCC(=O)OCC(CO)(CO)CO.OCC(CO)(CO)CO
InChIInChI=1S/C8H16O5.C5H12O4/c1-2-7(12)13-6-8(3-9,4-10)5-11;6-1-5(2-7,3-8)4-9/h9-11H,2-6H2,1H3;6-9H,1-4H2
InChIKeySVUVNTOKMMQKFL-UHFFFAOYSA-N
XLogP-3.16
TPSA167.91 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.36
LogP ≤ 5-3.16
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

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Related Compounds

[3-acetyloxy-2,2-bis(acetyloxymethyl)propyl] propanoate
CID 22964769
2,2-bis(hydroxymethyl)propane-1,3-diol;decyl propanoate
CID 158250624
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] nonacosanoate
CID 140987835
2,2,2-triaminoethyl propanoate
CID 163440168
(3-acetyloxy-2,2-dimethylpropyl) propanoate
CID 20633683
[2-(hydroxymethyl)-2-(octadec-9-enoyloxymethyl)-3-propanoyloxypropyl] octadec-9-enoate
CID 54492995
[2-methyl-2-(propanoyloxymethyl)butyl] propanoate
CID 89167745
[2,2-bis(docosanoyloxymethyl)-3-hydroxypropyl] docosanoate
CID 6452029
[2,2-bis(hydroxymethyl)-3-octanoyloxypropyl] nonanoate
CID 87667359
[2-(heptanoyloxymethyl)-3-hydroxy-2-(hydroxymethyl)propyl] decanoate
CID 22565007
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-sulfanylbutanoate
CID 155664820
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] (Z)-oct-5-enoate
CID 89323925

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;[3-hydroxy-2,2-bis(hydroxymethyl)propyl] propanoate?
The IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;[3-hydroxy-2,2-bis(hydroxymethyl)propyl] propanoate (CID 160951449) is 2,2-bis(hydroxymethyl)propane-1,3-diol;[3-hydroxy-2,2-bis(hydroxymethyl)propyl] propanoate.
What is the SMILES notation for 2,2-bis(hydroxymethyl)propane-1,3-diol;[3-hydroxy-2,2-bis(hydroxymethyl)propyl] propanoate?
The canonical SMILES for 2,2-bis(hydroxymethyl)propane-1,3-diol;[3-hydroxy-2,2-bis(hydroxymethyl)propyl] propanoate is CCC(=O)OCC(CO)(CO)CO.OCC(CO)(CO)CO.
What is the InChIKey of 2,2-bis(hydroxymethyl)propane-1,3-diol;[3-hydroxy-2,2-bis(hydroxymethyl)propyl] propanoate?
The InChIKey is SVUVNTOKMMQKFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O5.C5H12O4/c1-2-7(12)13-6-8(3-9,4-10)5-11;6-1-5(2-7,3-8)4-9/h9-11H,2-6H2,1H3;6-9H,1-4H2.
What are the key properties of 2,2-bis(hydroxymethyl)propane-1,3-diol;[3-hydroxy-2,2-bis(hydroxymethyl)propyl] propanoate?
2,2-bis(hydroxymethyl)propane-1,3-diol;[3-hydroxy-2,2-bis(hydroxymethyl)propyl] propanoate has a molecular weight of 328.36 g/mol, XLogP of -3.16, 10 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(hydroxymethyl)propane-1,3-diol;[3-hydroxy-2,2-bis(hydroxymethyl)propyl] propanoate is sourced from PubChem (CID 160951449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).