hexanoic acid;1-methylpiperidine-4-carboxylic acid

C13H25NO4 — CID 159741110

IUPAChexanoic acid;1-methylpiperidine-4-carboxylic acid
SMILESCCCCCC(=O)O.CN1CCC(C(=O)O)CC1
InChIInChI=1S/C7H13NO2.C6H12O2/c1-8-4-2-6(3-5-8)7(9)10;1-2-3-4-5-6(7)8/h6H,2-5H2,1H3,(H,9,10);2-5H2,1H3,(H,7,8)
InChIKeyNCLUOKVENXKNBB-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.06
Rot. Bonds5

About hexanoic acid;1-methylpiperidine-4-carboxylic acid

hexanoic acid;1-methylpiperidine-4-carboxylic acid (PubChem CID 159741110) has the molecular formula C13H25NO4 and a molecular weight of 259.35 g/mol. Its IUPAC name is hexanoic acid;1-methylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Namehexanoic acid;1-methylpiperidine-4-carboxylic acid
PubChem CID159741110
Molecular FormulaC13H25NO4
Molecular Weight259.35 g/mol
Exact Mass259.18
IUPAC Namehexanoic acid;1-methylpiperidine-4-carboxylic acid
SMILESCCCCCC(=O)O.CN1CCC(C(=O)O)CC1
InChIInChI=1S/C7H13NO2.C6H12O2/c1-8-4-2-6(3-5-8)7(9)10;1-2-3-4-5-6(7)8/h6H,2-5H2,1H3,(H,9,10);2-5H2,1H3,(H,7,8)
InChIKeyNCLUOKVENXKNBB-UHFFFAOYSA-N
XLogP2.06
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-methylpiperidine-4-carboxylic acid;hydrate
CID 69434793
1-octylpiperidine-4-carboxylic acid
CID 14745626
1-dodecylpiperidine-4-carboxylic acid
CID 62064821
4-(aminomethyl)cyclohexane-1-carboxylic acid;octanoic acid
CID 145137565
cyclohexane-1,4-dicarboxylic acid;octane
CID 174889638
octadecanoic acid
CID 157075632
decanoic acid;heptanoic acid;nonanoic acid;octanoic acid
CID 163854999
hexadecane;hexadecanedioic acid
CID 159838474
decanoic acid;hexanedioic acid;nonanedioic acid
CID 161134683
bis(hexane);tetradecanoic acid
CID 173301731
decanedioic acid;dodecane
CID 159822517
dodecanoic acid
CID 158803546

Frequently Asked Questions

What is the IUPAC name of hexanoic acid;1-methylpiperidine-4-carboxylic acid?
The IUPAC name of hexanoic acid;1-methylpiperidine-4-carboxylic acid (CID 159741110) is hexanoic acid;1-methylpiperidine-4-carboxylic acid.
What is the SMILES notation for hexanoic acid;1-methylpiperidine-4-carboxylic acid?
The canonical SMILES for hexanoic acid;1-methylpiperidine-4-carboxylic acid is CCCCCC(=O)O.CN1CCC(C(=O)O)CC1.
What is the InChIKey of hexanoic acid;1-methylpiperidine-4-carboxylic acid?
The InChIKey is NCLUOKVENXKNBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO2.C6H12O2/c1-8-4-2-6(3-5-8)7(9)10;1-2-3-4-5-6(7)8/h6H,2-5H2,1H3,(H,9,10);2-5H2,1H3,(H,7,8).
What are the key properties of hexanoic acid;1-methylpiperidine-4-carboxylic acid?
hexanoic acid;1-methylpiperidine-4-carboxylic acid has a molecular weight of 259.35 g/mol, XLogP of 2.06, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexanoic acid;1-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 159741110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).