3-(4-aminobutyl)dodecanoate

C16H32NO2- — CID 21259403

IUPAC3-(4-aminobutyl)dodecanoate
SMILESCCCCCCCCCC(CCCCN)CC(=O)[O-]
InChIInChI=1S/C16H33NO2/c1-2-3-4-5-6-7-8-11-15(14-16(18)19)12-9-10-13-17/h15H,2-14,17H2,1H3,(H,18,19)/p-1
InChIKeySZCPENKMXKRRGF-UHFFFAOYSA-M
MW270.44 g/mol
LogP3.01
Rot. Bonds14

About 3-(4-aminobutyl)dodecanoate

3-(4-aminobutyl)dodecanoate (PubChem CID 21259403) has the molecular formula C16H32NO2- and a molecular weight of 270.44 g/mol. Its IUPAC name is 3-(4-aminobutyl)dodecanoate.

Molecular Properties

Compound Name3-(4-aminobutyl)dodecanoate
PubChem CID21259403
Molecular FormulaC16H32NO2-
Molecular Weight270.44 g/mol
Exact Mass270.24
IUPAC Name3-(4-aminobutyl)dodecanoate
SMILESCCCCCCCCCC(CCCCN)CC(=O)[O-]
InChIInChI=1S/C16H33NO2/c1-2-3-4-5-6-7-8-11-15(14-16(18)19)12-9-10-13-17/h15H,2-14,17H2,1H3,(H,18,19)/p-1
InChIKeySZCPENKMXKRRGF-UHFFFAOYSA-M
XLogP3.01
TPSA66.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.44
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(4-aminobutyl)dodecanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(3-aminopropyl)decanoic acid
CID 21259292
5-hexyldodecan-1-amine
CID 129015386
3-(2-acetamidoethyl)dodecanoate
CID 21259265
octan-1-amine;octanoate
CID 23330056
3-tetradecylheptadecanamide
CID 89491134
4-heptylundecan-1-amine
CID 146490531
4-hexylundecan-1-amine
CID 167174040
zinc bis(3-ethylheptanoate)
CID 159696376
3-tetradecyloctadecanoic acid
CID 18954670
magnesium bis(3-propylhexanoate)
CID 88756226
3-azaniumylnonanoate
CID 78263534
potassium 3-hydroxydodecanoate
CID 171061524

Frequently Asked Questions

What is the IUPAC name of 3-(4-aminobutyl)dodecanoate?
The IUPAC name of 3-(4-aminobutyl)dodecanoate (CID 21259403) is 3-(4-aminobutyl)dodecanoate.
What is the SMILES notation for 3-(4-aminobutyl)dodecanoate?
The canonical SMILES for 3-(4-aminobutyl)dodecanoate is CCCCCCCCCC(CCCCN)CC(=O)[O-].
What is the InChIKey of 3-(4-aminobutyl)dodecanoate?
The InChIKey is SZCPENKMXKRRGF-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H33NO2/c1-2-3-4-5-6-7-8-11-15(14-16(18)19)12-9-10-13-17/h15H,2-14,17H2,1H3,(H,18,19)/p-1.
What are the key properties of 3-(4-aminobutyl)dodecanoate?
3-(4-aminobutyl)dodecanoate has a molecular weight of 270.44 g/mol, XLogP of 3.01, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminobutyl)dodecanoate is sourced from PubChem (CID 21259403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).