3-(hydroxymethyl)pentanoic acid

C6H12O3 — CID 14168391

IUPAC3-(hydroxymethyl)pentanoic acid
SMILESCCC(CO)CC(=O)O
InChIInChI=1S/C6H12O3/c1-2-5(4-7)3-6(8)9/h5,7H,2-4H2,1H3,(H,8,9)
InChIKeyLWORUNAJLBJFRG-UHFFFAOYSA-N
MW132.16 g/mol
LogP0.48
Rot. Bonds4

About 3-(hydroxymethyl)pentanoic acid

3-(hydroxymethyl)pentanoic acid (PubChem CID 14168391) has the molecular formula C6H12O3 and a molecular weight of 132.16 g/mol. Its IUPAC name is 3-(hydroxymethyl)pentanoic acid.

Molecular Properties

Compound Name3-(hydroxymethyl)pentanoic acid
PubChem CID14168391
Molecular FormulaC6H12O3
Molecular Weight132.16 g/mol
Exact Mass132.08
IUPAC Name3-(hydroxymethyl)pentanoic acid
SMILESCCC(CO)CC(=O)O
InChIInChI=1S/C6H12O3/c1-2-5(4-7)3-6(8)9/h5,7H,2-4H2,1H3,(H,8,9)
InChIKeyLWORUNAJLBJFRG-UHFFFAOYSA-N
XLogP0.48
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.16
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)pentanoic acid?
The IUPAC name of 3-(hydroxymethyl)pentanoic acid (CID 14168391) is 3-(hydroxymethyl)pentanoic acid.
What is the SMILES notation for 3-(hydroxymethyl)pentanoic acid?
The canonical SMILES for 3-(hydroxymethyl)pentanoic acid is CCC(CO)CC(=O)O.
What is the InChIKey of 3-(hydroxymethyl)pentanoic acid?
The InChIKey is LWORUNAJLBJFRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O3/c1-2-5(4-7)3-6(8)9/h5,7H,2-4H2,1H3,(H,8,9).
What are the key properties of 3-(hydroxymethyl)pentanoic acid?
3-(hydroxymethyl)pentanoic acid has a molecular weight of 132.16 g/mol, XLogP of 0.48, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)pentanoic acid is sourced from PubChem (CID 14168391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).