hexanoic acid;3-hydroxybutanoic acid

C10H20O5 — CID 174511432

IUPAChexanoic acid;3-hydroxybutanoic acid
SMILESCC(O)CC(=O)O.CCCCCC(=O)O
InChIInChI=1S/C6H12O2.C4H8O3/c1-2-3-4-5-6(7)8;1-3(5)2-4(6)7/h2-5H2,1H3,(H,7,8);3,5H,2H2,1H3,(H,6,7)
InChIKeyDWEKQXUHRKTKGB-UHFFFAOYSA-N
MW220.26 g/mol
LogP1.49
Rot. Bonds6

About hexanoic acid;3-hydroxybutanoic acid

hexanoic acid;3-hydroxybutanoic acid (PubChem CID 174511432) has the molecular formula C10H20O5 and a molecular weight of 220.26 g/mol. Its IUPAC name is hexanoic acid;3-hydroxybutanoic acid.

Molecular Properties

Compound Namehexanoic acid;3-hydroxybutanoic acid
PubChem CID174511432
Molecular FormulaC10H20O5
Molecular Weight220.26 g/mol
Exact Mass220.13
IUPAC Namehexanoic acid;3-hydroxybutanoic acid
SMILESCC(O)CC(=O)O.CCCCCC(=O)O
InChIInChI=1S/C6H12O2.C4H8O3/c1-2-3-4-5-6(7)8;1-3(5)2-4(6)7/h2-5H2,1H3,(H,7,8);3,5H,2H2,1H3,(H,6,7)
InChIKeyDWEKQXUHRKTKGB-UHFFFAOYSA-N
XLogP1.49
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.26
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

alumane;tris(butan-2-ol);hexanoic acid
CID 173138466
butanoic acid;3-hydroxybutanoic acid
CID 131984541
tris(decanoic acid);propane-1,2-diol
CID 159441800
octacosanoic acid;propane-1,2-diol
CID 161425866
bis(pentadecanoic acid);propane-1,2-diol
CID 121387964
bis(dodecanoic acid);bis(propan-2-ol);zirconium
CID 158995387
hexanoic acid;3-methylbutan-2-ol
CID 87099302
butane-2,3-diol;octanoic acid
CID 174697206
hexadecanoic acid;indigane
CID 173026734
heptanoic acid;indigane
CID 173230324
3-hydroxybutanoic acid;4-hydroxybutanoic acid;5-hydroxypentanoic acid
CID 175190112
docosanoic acid;1-sulfanylethanol
CID 159479410

Frequently Asked Questions

What is the IUPAC name of hexanoic acid;3-hydroxybutanoic acid?
The IUPAC name of hexanoic acid;3-hydroxybutanoic acid (CID 174511432) is hexanoic acid;3-hydroxybutanoic acid.
What is the SMILES notation for hexanoic acid;3-hydroxybutanoic acid?
The canonical SMILES for hexanoic acid;3-hydroxybutanoic acid is CC(O)CC(=O)O.CCCCCC(=O)O.
What is the InChIKey of hexanoic acid;3-hydroxybutanoic acid?
The InChIKey is DWEKQXUHRKTKGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2.C4H8O3/c1-2-3-4-5-6(7)8;1-3(5)2-4(6)7/h2-5H2,1H3,(H,7,8);3,5H,2H2,1H3,(H,6,7).
What are the key properties of hexanoic acid;3-hydroxybutanoic acid?
hexanoic acid;3-hydroxybutanoic acid has a molecular weight of 220.26 g/mol, XLogP of 1.49, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexanoic acid;3-hydroxybutanoic acid is sourced from PubChem (CID 174511432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).