1-hex-5-enoyl-5-methylpiperidine-3-carboxylic acid

C13H21NO3 — CID 122117857

IUPAC1-hex-5-enoyl-5-methylpiperidine-3-carboxylic acid
SMILESC=CCCCC(=O)N1CC(C)CC(C(=O)O)C1
InChIInChI=1S/C13H21NO3/c1-3-4-5-6-12(15)14-8-10(2)7-11(9-14)13(16)17/h3,10-11H,1,4-9H2,2H3,(H,16,17)
InChIKeyJYTZDZGGFNZYOC-UHFFFAOYSA-N
MW239.31 g/mol
LogP1.91
Rot. Bonds5

About 1-hex-5-enoyl-5-methylpiperidine-3-carboxylic acid

1-hex-5-enoyl-5-methylpiperidine-3-carboxylic acid (PubChem CID 122117857) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is 1-hex-5-enoyl-5-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-hex-5-enoyl-5-methylpiperidine-3-carboxylic acid
PubChem CID122117857
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name1-hex-5-enoyl-5-methylpiperidine-3-carboxylic acid
SMILESC=CCCCC(=O)N1CC(C)CC(C(=O)O)C1
InChIInChI=1S/C13H21NO3/c1-3-4-5-6-12(15)14-8-10(2)7-11(9-14)13(16)17/h3,10-11H,1,4-9H2,2H3,(H,16,17)
InChIKeyJYTZDZGGFNZYOC-UHFFFAOYSA-N
XLogP1.91
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-1-pent-4-enoylpiperidine-3-carboxylic acid
CID 122117884
5-methyl-1-(4,4,4-trifluorobutanoyl)piperidine-3-carboxylic acid
CID 122118864
5-methyl-1-[4-(4-methylphenyl)butanoyl]piperidine-3-carboxylic acid
CID 122118846
1-but-3-ynoyl-5-methylpiperidine-3-carboxylic acid
CID 130987653
1-(3-butylsulfanylpropanoyl)-5-methylpiperidine-3-carboxylic acid
CID 122118192
1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pentane-1,5-dione
CID 896367
1-pent-4-enoylpyrrolidine-3-carboxylic acid
CID 63030781
1-(2-cyclopropylacetyl)-5-methylpiperidine-3-carboxylic acid
CID 122118851
1-[4-(4-fluorophenoxy)butanoyl]-5-methylpiperidine-3-carboxylic acid
CID 122118917
5-methyl-1-[4-(4-methylphenyl)-4-oxobutanoyl]piperidine-3-carboxylic acid
CID 122119448
5-bromo-1-(3,5-dimethylpiperidin-1-yl)pentan-1-one
CID 107907086
1-[3-(4-ethoxyphenyl)propanoyl]-5-methylpiperidine-3-carboxylic acid
CID 122118652

Frequently Asked Questions

What is the IUPAC name of 1-hex-5-enoyl-5-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-hex-5-enoyl-5-methylpiperidine-3-carboxylic acid (CID 122117857) is 1-hex-5-enoyl-5-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-hex-5-enoyl-5-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-hex-5-enoyl-5-methylpiperidine-3-carboxylic acid is C=CCCCC(=O)N1CC(C)CC(C(=O)O)C1.
What is the InChIKey of 1-hex-5-enoyl-5-methylpiperidine-3-carboxylic acid?
The InChIKey is JYTZDZGGFNZYOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-3-4-5-6-12(15)14-8-10(2)7-11(9-14)13(16)17/h3,10-11H,1,4-9H2,2H3,(H,16,17).
What are the key properties of 1-hex-5-enoyl-5-methylpiperidine-3-carboxylic acid?
1-hex-5-enoyl-5-methylpiperidine-3-carboxylic acid has a molecular weight of 239.31 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hex-5-enoyl-5-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122117857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).