4-aminobutyl decanoate

C14H29NO2 — CID 57039982

IUPAC4-aminobutyl decanoate
SMILESCCCCCCCCCC(=O)OCCCCN
InChIInChI=1S/C14H29NO2/c1-2-3-4-5-6-7-8-11-14(16)17-13-10-9-12-15/h2-13,15H2,1H3
InChIKeyYRQLZIHSAQYSRK-UHFFFAOYSA-N
MW243.39 g/mol
LogP3.41
Rot. Bonds12

About 4-aminobutyl decanoate

4-aminobutyl decanoate (PubChem CID 57039982) has the molecular formula C14H29NO2 and a molecular weight of 243.39 g/mol. Its IUPAC name is 4-aminobutyl decanoate.

Molecular Properties

Compound Name4-aminobutyl decanoate
PubChem CID57039982
Molecular FormulaC14H29NO2
Molecular Weight243.39 g/mol
Exact Mass243.22
IUPAC Name4-aminobutyl decanoate
SMILESCCCCCCCCCC(=O)OCCCCN
InChIInChI=1S/C14H29NO2/c1-2-3-4-5-6-7-8-11-14(16)17-13-10-9-12-15/h2-13,15H2,1H3
InChIKeyYRQLZIHSAQYSRK-UHFFFAOYSA-N
XLogP3.41
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.39
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

pentyl 7-aminoheptanoate
CID 61304511
4-aminobutyl octadecanoate
CID 57169146
dodecyl 4-aminobutanoate
CID 71385737
butyl 7-aminoheptanoate
CID 20502898
pentyl 4-aminobutanoate
CID 14697328
dipentyl pentadecanedioate
CID 87116442
8-undecanoyloxyoctyl undecanoate
CID 90370349
octadecyl octanoate;octyl octanoate
CID 161346280
decyl decanoate
CID 158095494
dioctyl hexanedioate
CID 161382548
14-O-[14-[14-oxo-14-[14-[14-oxo-14-(14-tetradecanoyloxytetradecoxy)tetradecanoyl]oxytetradecoxy]tetradecanoyl]oxytetradecyl] 1-O-(14-tetradecanoyloxytetradecyl) tetradecanedioate
CID 102181696
diheptyl octadecanedioate
CID 87117426

Frequently Asked Questions

What is the IUPAC name of 4-aminobutyl decanoate?
The IUPAC name of 4-aminobutyl decanoate (CID 57039982) is 4-aminobutyl decanoate.
What is the SMILES notation for 4-aminobutyl decanoate?
The canonical SMILES for 4-aminobutyl decanoate is CCCCCCCCCC(=O)OCCCCN.
What is the InChIKey of 4-aminobutyl decanoate?
The InChIKey is YRQLZIHSAQYSRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29NO2/c1-2-3-4-5-6-7-8-11-14(16)17-13-10-9-12-15/h2-13,15H2,1H3.
What are the key properties of 4-aminobutyl decanoate?
4-aminobutyl decanoate has a molecular weight of 243.39 g/mol, XLogP of 3.41, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminobutyl decanoate is sourced from PubChem (CID 57039982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).