2-(hydroxymethyl)-4-oxohexanoic acid

C7H12O4 — CID 86044458

IUPAC2-(hydroxymethyl)-4-oxohexanoic acid
SMILESCCC(=O)CC(CO)C(=O)O
InChIInChI=1S/C7H12O4/c1-2-6(9)3-5(4-8)7(10)11/h5,8H,2-4H2,1H3,(H,10,11)
InChIKeyNTZATARXKBYUOH-UHFFFAOYSA-N
MW160.17 g/mol
LogP0.05
Rot. Bonds5

About 2-(hydroxymethyl)-4-oxohexanoic acid

2-(hydroxymethyl)-4-oxohexanoic acid (PubChem CID 86044458) has the molecular formula C7H12O4 and a molecular weight of 160.17 g/mol. Its IUPAC name is 2-(hydroxymethyl)-4-oxohexanoic acid.

Molecular Properties

Compound Name2-(hydroxymethyl)-4-oxohexanoic acid
PubChem CID86044458
Molecular FormulaC7H12O4
Molecular Weight160.17 g/mol
Exact Mass160.07
IUPAC Name2-(hydroxymethyl)-4-oxohexanoic acid
SMILESCCC(=O)CC(CO)C(=O)O
InChIInChI=1S/C7H12O4/c1-2-6(9)3-5(4-8)7(10)11/h5,8H,2-4H2,1H3,(H,10,11)
InChIKeyNTZATARXKBYUOH-UHFFFAOYSA-N
XLogP0.05
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.17
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-ethyl-4-oxohexanoic acid
CID 71436970
(2R)-2-(hydroxymethyl)butanoic acid
CID 11586303
5-propanoylnonane-3,7-dione
CID 58659698
4-(tert-butylamino)-2-(hydroxymethyl)-4-oxobutanoic acid
CID 155618310
2-bromo-4-oxohexanoic acid
CID 150980972
hydrogen peroxide;pentan-3-one
CID 18361632
5-methylnonane-3,7-dione
CID 58421184
2,4-bis(hydroxymethyl)hexanoic acid
CID 123629502
4-hydroxybutane-1,1,3-tricarboxylic acid
CID 123239997
(2R)-2-(aminomethyl)-3-hydroxypropanoic acid
CID 46936524
ethane;2-ethylbutanoic acid
CID 142229949
CID 123134376
CID 123134376

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-4-oxohexanoic acid?
The IUPAC name of 2-(hydroxymethyl)-4-oxohexanoic acid (CID 86044458) is 2-(hydroxymethyl)-4-oxohexanoic acid.
What is the SMILES notation for 2-(hydroxymethyl)-4-oxohexanoic acid?
The canonical SMILES for 2-(hydroxymethyl)-4-oxohexanoic acid is CCC(=O)CC(CO)C(=O)O.
What is the InChIKey of 2-(hydroxymethyl)-4-oxohexanoic acid?
The InChIKey is NTZATARXKBYUOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O4/c1-2-6(9)3-5(4-8)7(10)11/h5,8H,2-4H2,1H3,(H,10,11).
What are the key properties of 2-(hydroxymethyl)-4-oxohexanoic acid?
2-(hydroxymethyl)-4-oxohexanoic acid has a molecular weight of 160.17 g/mol, XLogP of 0.05, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-4-oxohexanoic acid is sourced from PubChem (CID 86044458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).