4-aminobutyl octadecanoate

C22H45NO2 — CID 57169146

IUPAC4-aminobutyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCCCCN
InChIInChI=1S/C22H45NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22(24)25-21-18-17-20-23/h2-21,23H2,1H3
InChIKeyUWXNMTWFCSVTAM-UHFFFAOYSA-N
MW355.61 g/mol
LogP6.53
Rot. Bonds20

About 4-aminobutyl octadecanoate

4-aminobutyl octadecanoate (PubChem CID 57169146) has the molecular formula C22H45NO2 and a molecular weight of 355.61 g/mol. Its IUPAC name is 4-aminobutyl octadecanoate.

Molecular Properties

Compound Name4-aminobutyl octadecanoate
PubChem CID57169146
Molecular FormulaC22H45NO2
Molecular Weight355.61 g/mol
Exact Mass355.35
IUPAC Name4-aminobutyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCCCCN
InChIInChI=1S/C22H45NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22(24)25-21-18-17-20-23/h2-21,23H2,1H3
InChIKeyUWXNMTWFCSVTAM-UHFFFAOYSA-N
XLogP6.53
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.61
LogP ≤ 56.53
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 decanoate
CID 57039982
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
hexadecyl nonanoate
CID 23372338
1-O-pentyl 6-O-tetradecyl hexanedioate
CID 91713904
dodecyl octatriacontanoate
CID 168953404

Frequently Asked Questions

What is the IUPAC name of 4-aminobutyl octadecanoate?
The IUPAC name of 4-aminobutyl octadecanoate (CID 57169146) is 4-aminobutyl octadecanoate.
What is the SMILES notation for 4-aminobutyl octadecanoate?
The canonical SMILES for 4-aminobutyl octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OCCCCN.
What is the InChIKey of 4-aminobutyl octadecanoate?
The InChIKey is UWXNMTWFCSVTAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H45NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22(24)25-21-18-17-20-23/h2-21,23H2,1H3.
What are the key properties of 4-aminobutyl octadecanoate?
4-aminobutyl octadecanoate has a molecular weight of 355.61 g/mol, XLogP of 6.53, 20 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminobutyl octadecanoate is sourced from PubChem (CID 57169146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).