2,2-bis(2-hydroxypropyl)butanedioic acid

C10H18O6 — CID 23290240

IUPAC2,2-bis(2-hydroxypropyl)butanedioic acid
SMILESCC(O)CC(CC(=O)O)(CC(C)O)C(=O)O
InChIInChI=1S/C10H18O6/c1-6(11)3-10(9(15)16,4-7(2)12)5-8(13)14/h6-7,11-12H,3-5H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyWMBGCRHACOKOED-UHFFFAOYSA-N
MW234.25 g/mol
LogP0.07
Rot. Bonds7

About 2,2-bis(2-hydroxypropyl)butanedioic acid

2,2-bis(2-hydroxypropyl)butanedioic acid (PubChem CID 23290240) has the molecular formula C10H18O6 and a molecular weight of 234.25 g/mol. Its IUPAC name is 2,2-bis(2-hydroxypropyl)butanedioic acid.

Molecular Properties

Compound Name2,2-bis(2-hydroxypropyl)butanedioic acid
PubChem CID23290240
Molecular FormulaC10H18O6
Molecular Weight234.25 g/mol
Exact Mass234.11
IUPAC Name2,2-bis(2-hydroxypropyl)butanedioic acid
SMILESCC(O)CC(CC(=O)O)(CC(C)O)C(=O)O
InChIInChI=1S/C10H18O6/c1-6(11)3-10(9(15)16,4-7(2)12)5-8(13)14/h6-7,11-12H,3-5H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyWMBGCRHACOKOED-UHFFFAOYSA-N
XLogP0.07
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 50.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2-bis(2-hydroxypropyl)butanedioic acid?
The IUPAC name of 2,2-bis(2-hydroxypropyl)butanedioic acid (CID 23290240) is 2,2-bis(2-hydroxypropyl)butanedioic acid.
What is the SMILES notation for 2,2-bis(2-hydroxypropyl)butanedioic acid?
The canonical SMILES for 2,2-bis(2-hydroxypropyl)butanedioic acid is CC(O)CC(CC(=O)O)(CC(C)O)C(=O)O.
What is the InChIKey of 2,2-bis(2-hydroxypropyl)butanedioic acid?
The InChIKey is WMBGCRHACOKOED-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O6/c1-6(11)3-10(9(15)16,4-7(2)12)5-8(13)14/h6-7,11-12H,3-5H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 2,2-bis(2-hydroxypropyl)butanedioic acid?
2,2-bis(2-hydroxypropyl)butanedioic acid has a molecular weight of 234.25 g/mol, XLogP of 0.07, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(2-hydroxypropyl)butanedioic acid is sourced from PubChem (CID 23290240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).