3-[2,2-bis(2,3-dihydroxypropoxymethyl)butoxy]propane-1,2-diol

C15H32O9 — CID 11439696

IUPAC3-[2,2-bis(2,3-dihydroxypropoxymethyl)butoxy]propane-1,2-diol
SMILESCCC(COCC(O)CO)(COCC(O)CO)COCC(O)CO
InChIInChI=1S/C15H32O9/c1-2-15(9-22-6-12(19)3-16,10-23-7-13(20)4-17)11-24-8-14(21)5-18/h12-14,16-21H,2-11H2,1H3
InChIKeyYNMWKQPSKWWKOX-UHFFFAOYSA-N
MW356.41 g/mol
LogP-2.51
Rot. Bonds16

About 3-[2,2-bis(2,3-dihydroxypropoxymethyl)butoxy]propane-1,2-diol

3-[2,2-bis(2,3-dihydroxypropoxymethyl)butoxy]propane-1,2-diol (PubChem CID 11439696) has the molecular formula C15H32O9 and a molecular weight of 356.41 g/mol. Its IUPAC name is 3-[2,2-bis(2,3-dihydroxypropoxymethyl)butoxy]propane-1,2-diol.

Molecular Properties

Compound Name3-[2,2-bis(2,3-dihydroxypropoxymethyl)butoxy]propane-1,2-diol
PubChem CID11439696
Molecular FormulaC15H32O9
Molecular Weight356.41 g/mol
Exact Mass356.20
IUPAC Name3-[2,2-bis(2,3-dihydroxypropoxymethyl)butoxy]propane-1,2-diol
SMILESCCC(COCC(O)CO)(COCC(O)CO)COCC(O)CO
InChIInChI=1S/C15H32O9/c1-2-15(9-22-6-12(19)3-16,10-23-7-13(20)4-17)11-24-8-14(21)5-18/h12-14,16-21H,2-11H2,1H3
InChIKeyYNMWKQPSKWWKOX-UHFFFAOYSA-N
XLogP-2.51
TPSA149.07 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.41
LogP ≤ 5-2.51
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[2,2-bis(2,3-dihydroxypropoxymethyl)butoxy]propane-1,2-diol?
The IUPAC name of 3-[2,2-bis(2,3-dihydroxypropoxymethyl)butoxy]propane-1,2-diol (CID 11439696) is 3-[2,2-bis(2,3-dihydroxypropoxymethyl)butoxy]propane-1,2-diol.
What is the SMILES notation for 3-[2,2-bis(2,3-dihydroxypropoxymethyl)butoxy]propane-1,2-diol?
The canonical SMILES for 3-[2,2-bis(2,3-dihydroxypropoxymethyl)butoxy]propane-1,2-diol is CCC(COCC(O)CO)(COCC(O)CO)COCC(O)CO.
What is the InChIKey of 3-[2,2-bis(2,3-dihydroxypropoxymethyl)butoxy]propane-1,2-diol?
The InChIKey is YNMWKQPSKWWKOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32O9/c1-2-15(9-22-6-12(19)3-16,10-23-7-13(20)4-17)11-24-8-14(21)5-18/h12-14,16-21H,2-11H2,1H3.
What are the key properties of 3-[2,2-bis(2,3-dihydroxypropoxymethyl)butoxy]propane-1,2-diol?
3-[2,2-bis(2,3-dihydroxypropoxymethyl)butoxy]propane-1,2-diol has a molecular weight of 356.41 g/mol, XLogP of -2.51, 16 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,2-bis(2,3-dihydroxypropoxymethyl)butoxy]propane-1,2-diol is sourced from PubChem (CID 11439696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).