1-aminobutyl octadec-9-enoate

C22H43NO2 — CID 3018184

IUPAC1-aminobutyl octadec-9-enoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)OC(N)CCC
InChIInChI=1S/C22H43NO2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-22(24)25-21(23)19-4-2/h11-12,21H,3-10,13-20,23H2,1-2H3
InChIKeySBJNWEHQBBAMQJ-UHFFFAOYSA-N
MW353.59 g/mol
LogP6.65
Rot. Bonds18

About 1-aminobutyl octadec-9-enoate

1-aminobutyl octadec-9-enoate (PubChem CID 3018184) has the molecular formula C22H43NO2 and a molecular weight of 353.59 g/mol. Its IUPAC name is 1-aminobutyl octadec-9-enoate.

Molecular Properties

Compound Name1-aminobutyl octadec-9-enoate
PubChem CID3018184
Molecular FormulaC22H43NO2
Molecular Weight353.59 g/mol
Exact Mass353.33
IUPAC Name1-aminobutyl octadec-9-enoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)OC(N)CCC
InChIInChI=1S/C22H43NO2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-22(24)25-21(23)19-4-2/h11-12,21H,3-10,13-20,23H2,1-2H3
InChIKeySBJNWEHQBBAMQJ-UHFFFAOYSA-N
XLogP6.65
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.59
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1,4-diaminobutyl (Z)-octadec-9-enoate
CID 87883857
1-octadec-9-enoyloxybutyl octadec-9-enoate
CID 54119316
1-[(Z)-octadec-9-enoyl]oxypentyl (Z)-octadec-9-enoate
CID 141044685
icosan-9-yl (Z)-docos-13-enoate
CID 25125275
propan-2-yl (Z)-tetradec-6-enoate
CID 139925977
diethyl 2,3-di(octadec-9-enoyloxy)butanedioate
CID 123527003
1-hydroxyhexyl (Z)-octadec-9-enoate
CID 88844535
propan-2-yl (Z)-dodec-6-enoate
CID 91750689
(3-dodecanoyloxy-2-tetradecanoyloxypropyl) (Z)-docos-11-enoate
CID 138140205
[2-[(Z)-docos-13-enoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-triacont-19-enoate
CID 165224258
[(2S)-2-[(Z)-docos-13-enoyl]oxy-3-octadecanoyloxypropyl] tetracosanoate
CID 131756033
[3-[(Z)-heptadec-7-enoyl]oxy-2-nonadecanoyloxypropyl] icosanoate
CID 138265488

Frequently Asked Questions

What is the IUPAC name of 1-aminobutyl octadec-9-enoate?
The IUPAC name of 1-aminobutyl octadec-9-enoate (CID 3018184) is 1-aminobutyl octadec-9-enoate.
What is the SMILES notation for 1-aminobutyl octadec-9-enoate?
The canonical SMILES for 1-aminobutyl octadec-9-enoate is CCCCCCCCC=CCCCCCCCC(=O)OC(N)CCC.
What is the InChIKey of 1-aminobutyl octadec-9-enoate?
The InChIKey is SBJNWEHQBBAMQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H43NO2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-22(24)25-21(23)19-4-2/h11-12,21H,3-10,13-20,23H2,1-2H3.
What are the key properties of 1-aminobutyl octadec-9-enoate?
1-aminobutyl octadec-9-enoate has a molecular weight of 353.59 g/mol, XLogP of 6.65, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-aminobutyl octadec-9-enoate is sourced from PubChem (CID 3018184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).