3-(dihydroxymethyl)pentanoic acid

C6H12O4 — CID 87108659

IUPAC3-(dihydroxymethyl)pentanoic acid
SMILESCCC(CC(=O)O)C(O)O
InChIInChI=1S/C6H12O4/c1-2-4(6(9)10)3-5(7)8/h4,6,9-10H,2-3H2,1H3,(H,7,8)
InChIKeyXRMFGHBPBKEFKX-UHFFFAOYSA-N
MW148.16 g/mol
LogP-0.20
Rot. Bonds4

About 3-(dihydroxymethyl)pentanoic acid

3-(dihydroxymethyl)pentanoic acid (PubChem CID 87108659) has the molecular formula C6H12O4 and a molecular weight of 148.16 g/mol. Its IUPAC name is 3-(dihydroxymethyl)pentanoic acid.

Molecular Properties

Compound Name3-(dihydroxymethyl)pentanoic acid
PubChem CID87108659
Molecular FormulaC6H12O4
Molecular Weight148.16 g/mol
Exact Mass148.07
IUPAC Name3-(dihydroxymethyl)pentanoic acid
SMILESCCC(CC(=O)O)C(O)O
InChIInChI=1S/C6H12O4/c1-2-4(6(9)10)3-5(7)8/h4,6,9-10H,2-3H2,1H3,(H,7,8)
InChIKeyXRMFGHBPBKEFKX-UHFFFAOYSA-N
XLogP-0.20
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 ≤ 5-0.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-amino-4-ethylhexanoic acid
CID 738112
(3R)-3-amino-4-ethylhexanoic acid
CID 738110
3-amino-4-ethylhexanoic acid
CID 2733734
(3R,4R)-5-amino-3-ethyl-4-methylpentanoic acid
CID 163817933
3-hydroxypentanoic acid;methanol
CID 174973747
azane;3,4-bis(carboxymethyl)hexanedioic acid
CID 155142229
3,4-diethylnonanedioic acid
CID 89315714
3-amino-5-ethyl-4-methylheptanoic acid
CID 11735605
3-ethyl-4-phenylpentanoic acid
CID 57075927
3-hydroxypentanoic acid;propa-1,2-diene
CID 174838105
3-ethyl-5,5-dihydroxypentanoic acid
CID 87920212
(3S)-2-ethyl-3-hydroxypentanedioic acid
CID 87322226

Frequently Asked Questions

What is the IUPAC name of 3-(dihydroxymethyl)pentanoic acid?
The IUPAC name of 3-(dihydroxymethyl)pentanoic acid (CID 87108659) is 3-(dihydroxymethyl)pentanoic acid.
What is the SMILES notation for 3-(dihydroxymethyl)pentanoic acid?
The canonical SMILES for 3-(dihydroxymethyl)pentanoic acid is CCC(CC(=O)O)C(O)O.
What is the InChIKey of 3-(dihydroxymethyl)pentanoic acid?
The InChIKey is XRMFGHBPBKEFKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O4/c1-2-4(6(9)10)3-5(7)8/h4,6,9-10H,2-3H2,1H3,(H,7,8).
What are the key properties of 3-(dihydroxymethyl)pentanoic acid?
3-(dihydroxymethyl)pentanoic acid has a molecular weight of 148.16 g/mol, XLogP of -0.20, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dihydroxymethyl)pentanoic acid is sourced from PubChem (CID 87108659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).