4-(dimethylamino)butyl (6Z,12Z)-15-sulfanylpentadeca-6,12-dienoate

C21H39NO2S — CID 167093433

IUPAC4-(dimethylamino)butyl (6Z,12Z)-15-sulfanylpentadeca-6,12-dienoate
SMILESCN(C)CCCCOC(=O)CCCC/C=C\CCCC/C=C\CCS
InChIInChI=1S/C21H39NO2S/c1-22(2)18-14-15-19-24-21(23)17-13-11-9-7-5-3-4-6-8-10-12-16-20-25/h5,7,10,12,25H,3-4,6,8-9,11,13-20H2,1-2H3/b7-5-,12-10-
InChIKeyJFJMOTRCDNLOON-PSVOIDRLSA-N
MW369.62 g/mol
LogP5.42
Rot. Bonds17

About 4-(dimethylamino)butyl (6Z,12Z)-15-sulfanylpentadeca-6,12-dienoate

4-(dimethylamino)butyl (6Z,12Z)-15-sulfanylpentadeca-6,12-dienoate (PubChem CID 167093433) has the molecular formula C21H39NO2S and a molecular weight of 369.62 g/mol. Its IUPAC name is 4-(dimethylamino)butyl (6Z,12Z)-15-sulfanylpentadeca-6,12-dienoate.

Molecular Properties

Compound Name4-(dimethylamino)butyl (6Z,12Z)-15-sulfanylpentadeca-6,12-dienoate
PubChem CID167093433
Molecular FormulaC21H39NO2S
Molecular Weight369.62 g/mol
Exact Mass369.27
IUPAC Name4-(dimethylamino)butyl (6Z,12Z)-15-sulfanylpentadeca-6,12-dienoate
SMILESCN(C)CCCCOC(=O)CCCC/C=C\CCCC/C=C\CCS
InChIInChI=1S/C21H39NO2S/c1-22(2)18-14-15-19-24-21(23)17-13-11-9-7-5-3-4-6-8-10-12-16-20-25/h5,7,10,12,25H,3-4,6,8-9,11,13-20H2,1-2H3/b7-5-,12-10-
InChIKeyJFJMOTRCDNLOON-PSVOIDRLSA-N
XLogP5.42
TPSA29.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.62
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

bis[2-(dimethylamino)ethyl] octadec-9-enedioate
CID 123953757
CID 174010549
CID 174010549
3-(dimethylamino)propyl 3-sulfanylpropanoate
CID 71427111
bis[(Z)-non-3-enyl] 9-[5-(dimethylamino)pentyl]heptadecanedioate
CID 167577890
docosyl tetracos-15-enoate
CID 166098116
pentadecyl (Z)-octadec-9-enoate
CID 54604301
hexadec-9-enyl tetradecanoate
CID 536970
[(Z)-octadec-9-enyl] hexatriacontanoate
CID 168953377
pentacosyl icos-13-enoate
CID 166098592
decyl docos-13-enoate
CID 54397897
octyl (E)-octadec-10-enoate
CID 21291230
hexadec-7-enyl tetracosanoate
CID 170849358

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)butyl (6Z,12Z)-15-sulfanylpentadeca-6,12-dienoate?
The IUPAC name of 4-(dimethylamino)butyl (6Z,12Z)-15-sulfanylpentadeca-6,12-dienoate (CID 167093433) is 4-(dimethylamino)butyl (6Z,12Z)-15-sulfanylpentadeca-6,12-dienoate.
What is the SMILES notation for 4-(dimethylamino)butyl (6Z,12Z)-15-sulfanylpentadeca-6,12-dienoate?
The canonical SMILES for 4-(dimethylamino)butyl (6Z,12Z)-15-sulfanylpentadeca-6,12-dienoate is CN(C)CCCCOC(=O)CCCC/C=C\CCCC/C=C\CCS.
What is the InChIKey of 4-(dimethylamino)butyl (6Z,12Z)-15-sulfanylpentadeca-6,12-dienoate?
The InChIKey is JFJMOTRCDNLOON-PSVOIDRLSA-N. The full InChI is InChI=1S/C21H39NO2S/c1-22(2)18-14-15-19-24-21(23)17-13-11-9-7-5-3-4-6-8-10-12-16-20-25/h5,7,10,12,25H,3-4,6,8-9,11,13-20H2,1-2H3/b7-5-,12-10-.
What are the key properties of 4-(dimethylamino)butyl (6Z,12Z)-15-sulfanylpentadeca-6,12-dienoate?
4-(dimethylamino)butyl (6Z,12Z)-15-sulfanylpentadeca-6,12-dienoate has a molecular weight of 369.62 g/mol, XLogP of 5.42, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)butyl (6Z,12Z)-15-sulfanylpentadeca-6,12-dienoate is sourced from PubChem (CID 167093433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).