2,2-bis(hydroxymethyl)butanoic acid

C6H12O4 — CID 3301396

IUPAC2,2-bis(hydroxymethyl)butanoic acid
SMILESCCC(CO)(CO)C(=O)O
InChIInChI=1S/C6H12O4/c1-2-6(3-7,4-8)5(9)10/h7-8H,2-4H2,1H3,(H,9,10)
InChIKeyJVYDLYGCSIHCMR-UHFFFAOYSA-N
MW148.16 g/mol
LogP-0.55
Rot. Bonds4

About 2,2-bis(hydroxymethyl)butanoic acid

2,2-bis(hydroxymethyl)butanoic acid (PubChem CID 3301396) has the molecular formula C6H12O4 and a molecular weight of 148.16 g/mol. Its IUPAC name is 2,2-bis(hydroxymethyl)butanoic acid.

Molecular Properties

Compound Name2,2-bis(hydroxymethyl)butanoic acid
PubChem CID3301396
Molecular FormulaC6H12O4
Molecular Weight148.16 g/mol
Exact Mass148.07
IUPAC Name2,2-bis(hydroxymethyl)butanoic acid
SMILESCCC(CO)(CO)C(=O)O
InChIInChI=1S/C6H12O4/c1-2-6(3-7,4-8)5(9)10/h7-8H,2-4H2,1H3,(H,9,10)
InChIKeyJVYDLYGCSIHCMR-UHFFFAOYSA-N
XLogP-0.55
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.16
LogP ≤ 5-0.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-bis(hydroxymethyl)butanoic acid?
The IUPAC name of 2,2-bis(hydroxymethyl)butanoic acid (CID 3301396) is 2,2-bis(hydroxymethyl)butanoic acid.
What is the SMILES notation for 2,2-bis(hydroxymethyl)butanoic acid?
The canonical SMILES for 2,2-bis(hydroxymethyl)butanoic acid is CCC(CO)(CO)C(=O)O.
What is the InChIKey of 2,2-bis(hydroxymethyl)butanoic acid?
The InChIKey is JVYDLYGCSIHCMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O4/c1-2-6(3-7,4-8)5(9)10/h7-8H,2-4H2,1H3,(H,9,10).
What are the key properties of 2,2-bis(hydroxymethyl)butanoic acid?
2,2-bis(hydroxymethyl)butanoic acid has a molecular weight of 148.16 g/mol, XLogP of -0.55, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(hydroxymethyl)butanoic acid is sourced from PubChem (CID 3301396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).