2,3-bis[2,2-bis(hydroxymethyl)butanoyloxy]butanedioic acid

C16H26O12 — CID 166709256

IUPAC2,3-bis[2,2-bis(hydroxymethyl)butanoyloxy]butanedioic acid
SMILESCCC(CO)(CO)C(=O)OC(C(=O)O)C(OC(=O)C(CC)(CO)CO)C(=O)O
InChIInChI=1S/C16H26O12/c1-3-15(5-17,6-18)13(25)27-9(11(21)22)10(12(23)24)28-14(26)16(4-2,7-19)8-20/h9-10,17-20H,3-8H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyWKNSKBHAHGQLIL-UHFFFAOYSA-N
MW410.37 g/mol
LogP-2.26
Rot. Bonds13

About 2,3-bis[2,2-bis(hydroxymethyl)butanoyloxy]butanedioic acid

2,3-bis[2,2-bis(hydroxymethyl)butanoyloxy]butanedioic acid (PubChem CID 166709256) has the molecular formula C16H26O12 and a molecular weight of 410.37 g/mol. Its IUPAC name is 2,3-bis[2,2-bis(hydroxymethyl)butanoyloxy]butanedioic acid.

Molecular Properties

Compound Name2,3-bis[2,2-bis(hydroxymethyl)butanoyloxy]butanedioic acid
PubChem CID166709256
Molecular FormulaC16H26O12
Molecular Weight410.37 g/mol
Exact Mass410.14
IUPAC Name2,3-bis[2,2-bis(hydroxymethyl)butanoyloxy]butanedioic acid
SMILESCCC(CO)(CO)C(=O)OC(C(=O)O)C(OC(=O)C(CC)(CO)CO)C(=O)O
InChIInChI=1S/C16H26O12/c1-3-15(5-17,6-18)13(25)27-9(11(21)22)10(12(23)24)28-14(26)16(4-2,7-19)8-20/h9-10,17-20H,3-8H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyWKNSKBHAHGQLIL-UHFFFAOYSA-N
XLogP-2.26
TPSA208.12 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.37
LogP ≤ 5-2.26
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2,3-bis[2,2-bis(hydroxymethyl)butanoyloxy]butanedioic acid?
The IUPAC name of 2,3-bis[2,2-bis(hydroxymethyl)butanoyloxy]butanedioic acid (CID 166709256) is 2,3-bis[2,2-bis(hydroxymethyl)butanoyloxy]butanedioic acid.
What is the SMILES notation for 2,3-bis[2,2-bis(hydroxymethyl)butanoyloxy]butanedioic acid?
The canonical SMILES for 2,3-bis[2,2-bis(hydroxymethyl)butanoyloxy]butanedioic acid is CCC(CO)(CO)C(=O)OC(C(=O)O)C(OC(=O)C(CC)(CO)CO)C(=O)O.
What is the InChIKey of 2,3-bis[2,2-bis(hydroxymethyl)butanoyloxy]butanedioic acid?
The InChIKey is WKNSKBHAHGQLIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O12/c1-3-15(5-17,6-18)13(25)27-9(11(21)22)10(12(23)24)28-14(26)16(4-2,7-19)8-20/h9-10,17-20H,3-8H2,1-2H3,(H,21,22)(H,23,24).
What are the key properties of 2,3-bis[2,2-bis(hydroxymethyl)butanoyloxy]butanedioic acid?
2,3-bis[2,2-bis(hydroxymethyl)butanoyloxy]butanedioic acid has a molecular weight of 410.37 g/mol, XLogP of -2.26, 13 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[2,2-bis(hydroxymethyl)butanoyloxy]butanedioic acid is sourced from PubChem (CID 166709256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).