dodecyl 4-aminobutanoate

C16H33NO2 — CID 71385737

IUPACdodecyl 4-aminobutanoate
SMILESCCCCCCCCCCCCOC(=O)CCCN
InChIInChI=1S/C16H33NO2/c1-2-3-4-5-6-7-8-9-10-11-15-19-16(18)13-12-14-17/h2-15,17H2,1H3
InChIKeyPBXGSZBSPPAMEL-UHFFFAOYSA-N
MW271.44 g/mol
LogP4.19
Rot. Bonds14

About dodecyl 4-aminobutanoate

dodecyl 4-aminobutanoate (PubChem CID 71385737) has the molecular formula C16H33NO2 and a molecular weight of 271.44 g/mol. Its IUPAC name is dodecyl 4-aminobutanoate.

Molecular Properties

Compound Namedodecyl 4-aminobutanoate
PubChem CID71385737
Molecular FormulaC16H33NO2
Molecular Weight271.44 g/mol
Exact Mass271.25
IUPAC Namedodecyl 4-aminobutanoate
SMILESCCCCCCCCCCCCOC(=O)CCCN
InChIInChI=1S/C16H33NO2/c1-2-3-4-5-6-7-8-9-10-11-15-19-16(18)13-12-14-17/h2-15,17H2,1H3
InChIKeyPBXGSZBSPPAMEL-UHFFFAOYSA-N
XLogP4.19
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.44
LogP ≤ 54.19
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 4-aminobutanoate
CID 14697328
pentyl 7-aminoheptanoate
CID 61304511
4-aminobutyl octadecanoate
CID 57169146
4-aminobutyl decanoate
CID 57039982
hexadecyl nonanoate
CID 23372338
1-O-pentyl 6-O-tetradecyl hexanedioate
CID 91713904
dodecyl octatriacontanoate
CID 168953404
hexyl hexanoate;octyl octanoate
CID 174373592
1-O-hexyl 5-O-undecyl pentanedioate
CID 91705535
dipentyl pentadecanedioate
CID 87116442
8-undecanoyloxyoctyl undecanoate
CID 90370349
dioctyl hexanedioate
CID 161382548

Frequently Asked Questions

What is the IUPAC name of dodecyl 4-aminobutanoate?
The IUPAC name of dodecyl 4-aminobutanoate (CID 71385737) is dodecyl 4-aminobutanoate.
What is the SMILES notation for dodecyl 4-aminobutanoate?
The canonical SMILES for dodecyl 4-aminobutanoate is CCCCCCCCCCCCOC(=O)CCCN.
What is the InChIKey of dodecyl 4-aminobutanoate?
The InChIKey is PBXGSZBSPPAMEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33NO2/c1-2-3-4-5-6-7-8-9-10-11-15-19-16(18)13-12-14-17/h2-15,17H2,1H3.
What are the key properties of dodecyl 4-aminobutanoate?
dodecyl 4-aminobutanoate has a molecular weight of 271.44 g/mol, XLogP of 4.19, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 4-aminobutanoate is sourced from PubChem (CID 71385737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).