6-[hexyl(methyl)amino]-6-oxohexanoic acid

C13H25NO3 — CID 19895352

IUPAC6-[hexyl(methyl)amino]-6-oxohexanoic acid
SMILESCCCCCCN(C)C(=O)CCCCC(=O)O
InChIInChI=1S/C13H25NO3/c1-3-4-5-8-11-14(2)12(15)9-6-7-10-13(16)17/h3-11H2,1-2H3,(H,16,17)
InChIKeyROMCMVZMNPQMPU-UHFFFAOYSA-N
MW243.35 g/mol
LogP2.67
Rot. Bonds10

About 6-[hexyl(methyl)amino]-6-oxohexanoic acid

6-[hexyl(methyl)amino]-6-oxohexanoic acid (PubChem CID 19895352) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is 6-[hexyl(methyl)amino]-6-oxohexanoic acid.

Molecular Properties

Compound Name6-[hexyl(methyl)amino]-6-oxohexanoic acid
PubChem CID19895352
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Name6-[hexyl(methyl)amino]-6-oxohexanoic acid
SMILESCCCCCCN(C)C(=O)CCCCC(=O)O
InChIInChI=1S/C13H25NO3/c1-3-4-5-8-11-14(2)12(15)9-6-7-10-13(16)17/h3-11H2,1-2H3,(H,16,17)
InChIKeyROMCMVZMNPQMPU-UHFFFAOYSA-N
XLogP2.67
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-Acetylaminocaproic acid
CID 2005
6-(6-Aminohexanamido)hexanoic acid
CID 895
6-(Dimethylamino)hexanoic acid
CID 14052847
6-{[(Tert-butoxy)carbonyl](methyl)amino}hexanoic acid
CID 127261591
3-(1-Acetylpiperidin-4-yl)propanoic acid
CID 9855751
6-[(6-Aminohexyl)amino]-6-oxo-hexanoic Acid
CID 59866394
5HepNHCO valeric acid
CID 454080
6-(Heptanoylamino)hexanoic acid
CID 454088
5-Carboxy-N,N,N-trimethylpentan-1-aminium chloride
CID 70695230
5-(N-methylacetamido)pentanoic acid
CID 20298337
1-Pentanaminium, 5-carboxy-N,N,N-triethyl-, chloride
CID 10332420
5-Carboxypentyl-diethyl-methylazanium chloride
CID 70693155

Frequently Asked Questions

What is the IUPAC name of 6-[hexyl(methyl)amino]-6-oxohexanoic acid?
The IUPAC name of 6-[hexyl(methyl)amino]-6-oxohexanoic acid (CID 19895352) is 6-[hexyl(methyl)amino]-6-oxohexanoic acid.
What is the SMILES notation for 6-[hexyl(methyl)amino]-6-oxohexanoic acid?
The canonical SMILES for 6-[hexyl(methyl)amino]-6-oxohexanoic acid is CCCCCCN(C)C(=O)CCCCC(=O)O.
What is the InChIKey of 6-[hexyl(methyl)amino]-6-oxohexanoic acid?
The InChIKey is ROMCMVZMNPQMPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3/c1-3-4-5-8-11-14(2)12(15)9-6-7-10-13(16)17/h3-11H2,1-2H3,(H,16,17).
What are the key properties of 6-[hexyl(methyl)amino]-6-oxohexanoic acid?
6-[hexyl(methyl)amino]-6-oxohexanoic acid has a molecular weight of 243.35 g/mol, XLogP of 2.67, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[hexyl(methyl)amino]-6-oxohexanoic acid is sourced from PubChem (CID 19895352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).