hexanoic acid;1-(methylamino)ethanol

C9H21NO3 — CID 173051508

IUPAChexanoic acid;1-(methylamino)ethanol
SMILESCCCCCC(=O)O.CNC(C)O
InChIInChI=1S/C6H12O2.C3H9NO/c1-2-3-4-5-6(7)8;1-3(5)4-2/h2-5H2,1H3,(H,7,8);3-5H,1-2H3
InChIKeyVAXNMDGPJGSOKZ-UHFFFAOYSA-N
MW191.27 g/mol
LogP1.20
Rot. Bonds5

About hexanoic acid;1-(methylamino)ethanol

hexanoic acid;1-(methylamino)ethanol (PubChem CID 173051508) has the molecular formula C9H21NO3 and a molecular weight of 191.27 g/mol. Its IUPAC name is hexanoic acid;1-(methylamino)ethanol.

Molecular Properties

Compound Namehexanoic acid;1-(methylamino)ethanol
PubChem CID173051508
Molecular FormulaC9H21NO3
Molecular Weight191.27 g/mol
Exact Mass191.15
IUPAC Namehexanoic acid;1-(methylamino)ethanol
SMILESCCCCCC(=O)O.CNC(C)O
InChIInChI=1S/C6H12O2.C3H9NO/c1-2-3-4-5-6(7)8;1-3(5)4-2/h2-5H2,1H3,(H,7,8);3-5H,1-2H3
InChIKeyVAXNMDGPJGSOKZ-UHFFFAOYSA-N
XLogP1.20
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

heptanedioic acid;1-(methylamino)ethanol
CID 174510422
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
docosanoic acid;N-methylmethanamine
CID 87854967
CID 57488644
CID 57488644
1-[bis(1-hydroxyethyl)amino]ethanol;tetradecanoic acid
CID 87531971
alumane;tris(butan-2-ol);hexanoic acid
CID 173138466
octadecanoic acid;propan-2-ol;titanium;dihydroxide
CID 23104810
docosanoic acid;1-sulfanylethanol
CID 159479410
hexanedioic acid;1-(1-hydroxyethylamino)ethanol
CID 87300417
CID 87086123
CID 87086123

Frequently Asked Questions

What is the IUPAC name of hexanoic acid;1-(methylamino)ethanol?
The IUPAC name of hexanoic acid;1-(methylamino)ethanol (CID 173051508) is hexanoic acid;1-(methylamino)ethanol.
What is the SMILES notation for hexanoic acid;1-(methylamino)ethanol?
The canonical SMILES for hexanoic acid;1-(methylamino)ethanol is CCCCCC(=O)O.CNC(C)O.
What is the InChIKey of hexanoic acid;1-(methylamino)ethanol?
The InChIKey is VAXNMDGPJGSOKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2.C3H9NO/c1-2-3-4-5-6(7)8;1-3(5)4-2/h2-5H2,1H3,(H,7,8);3-5H,1-2H3.
What are the key properties of hexanoic acid;1-(methylamino)ethanol?
hexanoic acid;1-(methylamino)ethanol has a molecular weight of 191.27 g/mol, XLogP of 1.20, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexanoic acid;1-(methylamino)ethanol is sourced from PubChem (CID 173051508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).