3-aminobutyl (Z)-octadec-9-enoate

C22H43NO2 — CID 174875547

IUPAC3-aminobutyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCCC(C)N
InChIInChI=1S/C22H43NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(24)25-20-19-21(2)23/h10-11,21H,3-9,12-20,23H2,1-2H3/b11-10-
InChIKeyZCWXNBZOUXTEFY-KHPPLWFESA-N
MW353.59 g/mol
LogP6.30
Rot. Bonds18

About 3-aminobutyl (Z)-octadec-9-enoate

3-aminobutyl (Z)-octadec-9-enoate (PubChem CID 174875547) has the molecular formula C22H43NO2 and a molecular weight of 353.59 g/mol. Its IUPAC name is 3-aminobutyl (Z)-octadec-9-enoate.

Molecular Properties

Compound Name3-aminobutyl (Z)-octadec-9-enoate
PubChem CID174875547
Molecular FormulaC22H43NO2
Molecular Weight353.59 g/mol
Exact Mass353.33
IUPAC Name3-aminobutyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCCC(C)N
InChIInChI=1S/C22H43NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(24)25-20-19-21(2)23/h10-11,21H,3-9,12-20,23H2,1-2H3/b11-10-
InChIKeyZCWXNBZOUXTEFY-KHPPLWFESA-N
XLogP6.30
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 ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-methylbutyl (Z)-hexadec-9-enoate
CID 87383164
(3-methyl-5-octadec-9-enoyloxypentyl) octadec-9-enoate
CID 91406374
6-O-[(E)-dec-4-enyl] 1-O-dodecyl hexanedioate
CID 91715844
1-O-[(E)-dec-4-enyl] 10-O-(2-methylpropyl) decanedioate
CID 91742530
docosyl tetracos-15-enoate
CID 166098116
pentadecyl (Z)-octadec-9-enoate
CID 54604301
hexadec-9-enyl tetradecanoate
CID 536970
3-[(E)-octadec-9-enoyl]oxypropyl (E)-octadec-9-enoate
CID 6441479
tetracosyl (Z)-icos-11-enoate
CID 72710761
[(Z)-octadec-9-enyl] hexatriacontanoate
CID 168953377
pentacosyl icos-13-enoate
CID 166098592
decyl docos-13-enoate
CID 54397897

Frequently Asked Questions

What is the IUPAC name of 3-aminobutyl (Z)-octadec-9-enoate?
The IUPAC name of 3-aminobutyl (Z)-octadec-9-enoate (CID 174875547) is 3-aminobutyl (Z)-octadec-9-enoate.
What is the SMILES notation for 3-aminobutyl (Z)-octadec-9-enoate?
The canonical SMILES for 3-aminobutyl (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OCCC(C)N.
What is the InChIKey of 3-aminobutyl (Z)-octadec-9-enoate?
The InChIKey is ZCWXNBZOUXTEFY-KHPPLWFESA-N. The full InChI is InChI=1S/C22H43NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(24)25-20-19-21(2)23/h10-11,21H,3-9,12-20,23H2,1-2H3/b11-10-.
What are the key properties of 3-aminobutyl (Z)-octadec-9-enoate?
3-aminobutyl (Z)-octadec-9-enoate has a molecular weight of 353.59 g/mol, XLogP of 6.30, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminobutyl (Z)-octadec-9-enoate is sourced from PubChem (CID 174875547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).