2,2-bis(hydroxymethyl)propane-1,3-diol;3-hydroxybutanoic acid

C9H20O7 — CID 174844775

IUPAC2,2-bis(hydroxymethyl)propane-1,3-diol;3-hydroxybutanoic acid
SMILESCC(O)CC(=O)O.OCC(CO)(CO)CO
InChIInChI=1S/C5H12O4.C4H8O3/c6-1-5(2-7,3-8)4-9;1-3(5)2-4(6)7/h6-9H,1-4H2;3,5H,2H2,1H3,(H,6,7)
InChIKeyHZMCQCFBQRNVJZ-UHFFFAOYSA-N
MW240.25 g/mol
LogP-2.22
Rot. Bonds6

About 2,2-bis(hydroxymethyl)propane-1,3-diol;3-hydroxybutanoic acid

2,2-bis(hydroxymethyl)propane-1,3-diol;3-hydroxybutanoic acid (PubChem CID 174844775) has the molecular formula C9H20O7 and a molecular weight of 240.25 g/mol. Its IUPAC name is 2,2-bis(hydroxymethyl)propane-1,3-diol;3-hydroxybutanoic acid.

Molecular Properties

Compound Name2,2-bis(hydroxymethyl)propane-1,3-diol;3-hydroxybutanoic acid
PubChem CID174844775
Molecular FormulaC9H20O7
Molecular Weight240.25 g/mol
Exact Mass240.12
IUPAC Name2,2-bis(hydroxymethyl)propane-1,3-diol;3-hydroxybutanoic acid
SMILESCC(O)CC(=O)O.OCC(CO)(CO)CO
InChIInChI=1S/C5H12O4.C4H8O3/c6-1-5(2-7,3-8)4-9;1-3(5)2-4(6)7/h6-9H,1-4H2;3,5H,2H2,1H3,(H,6,7)
InChIKeyHZMCQCFBQRNVJZ-UHFFFAOYSA-N
XLogP-2.22
TPSA138.45 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500240.25
LogP ≤ 5-2.22
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze 2,2-bis(hydroxymethyl)propane-1,3-diol;3-hydroxybutanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

CID 90459779
CID 90459779
sodium;hydride;(3S)-3-hydroxybutanoic acid
CID 173289884
2,4-dihydroxybutanoic acid;3-hydroxybutanoic acid
CID 174846249
dihydroxy(oxo)phosphanium;3-hydroxybutanoic acid
CID 87534592
ethoxyethane;3-hydroxybutanoic acid
CID 86729964
butanoic acid;3-hydroxybutanoic acid
CID 131984541
2,2-bis(hydroxymethyl)propane-1,3-diol;tris(3-sulfanylpentanoic acid)
CID 173022435
3-methylbutanoic acid
CID 20849036
acetic acid;bis(2,2-bis(hydroxymethyl)propane-1,3-diol)
CID 173446571
3-hydroxybutanoic acid;4-hydroxybutanoic acid;5-hydroxypentanoic acid
CID 175190112
3,13-dihydroxytetradecanoic acid
CID 146242796
(3R,14R)-3,14-dihydroxypentadecanoic acid
CID 86289835

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;3-hydroxybutanoic acid?
The IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;3-hydroxybutanoic acid (CID 174844775) is 2,2-bis(hydroxymethyl)propane-1,3-diol;3-hydroxybutanoic acid.
What is the SMILES notation for 2,2-bis(hydroxymethyl)propane-1,3-diol;3-hydroxybutanoic acid?
The canonical SMILES for 2,2-bis(hydroxymethyl)propane-1,3-diol;3-hydroxybutanoic acid is CC(O)CC(=O)O.OCC(CO)(CO)CO.
What is the InChIKey of 2,2-bis(hydroxymethyl)propane-1,3-diol;3-hydroxybutanoic acid?
The InChIKey is HZMCQCFBQRNVJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O4.C4H8O3/c6-1-5(2-7,3-8)4-9;1-3(5)2-4(6)7/h6-9H,1-4H2;3,5H,2H2,1H3,(H,6,7).
What are the key properties of 2,2-bis(hydroxymethyl)propane-1,3-diol;3-hydroxybutanoic acid?
2,2-bis(hydroxymethyl)propane-1,3-diol;3-hydroxybutanoic acid has a molecular weight of 240.25 g/mol, XLogP of -2.22, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(hydroxymethyl)propane-1,3-diol;3-hydroxybutanoic acid is sourced from PubChem (CID 174844775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).