3-[3-(dimethylamino)propoxycarbonyloxy]pentadecyl (9E,12E)-octadeca-9,12-dienoate

C39H73NO5 — CID 118168819

IUPAC3-[3-(dimethylamino)propoxycarbonyloxy]pentadecyl (9E,12E)-octadeca-9,12-dienoate
SMILESCCCCC/C=C/C/C=C/CCCCCCCC(=O)OCCC(CCCCCCCCCCCC)OC(=O)OCCCN(C)C
InChIInChI=1S/C39H73NO5/c1-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-32-38(41)43-36-33-37(45-39(42)44-35-30-34-40(3)4)31-28-26-24-22-16-14-12-10-8-6-2/h13,15,18-19,37H,5-12,14,16-17,20-36H2,1-4H3/b15-13+,19-18+
InChIKeyUGVFKFYAFXRWCY-AXXMRAISSA-N
MW636.02 g/mol
LogP11.52
Rot. Bonds33

About 3-[3-(dimethylamino)propoxycarbonyloxy]pentadecyl (9E,12E)-octadeca-9,12-dienoate

3-[3-(dimethylamino)propoxycarbonyloxy]pentadecyl (9E,12E)-octadeca-9,12-dienoate (PubChem CID 118168819) has the molecular formula C39H73NO5 and a molecular weight of 636.02 g/mol. Its IUPAC name is 3-[3-(dimethylamino)propoxycarbonyloxy]pentadecyl (9E,12E)-octadeca-9,12-dienoate.

Molecular Properties

Compound Name3-[3-(dimethylamino)propoxycarbonyloxy]pentadecyl (9E,12E)-octadeca-9,12-dienoate
PubChem CID118168819
Molecular FormulaC39H73NO5
Molecular Weight636.02 g/mol
Exact Mass635.55
IUPAC Name3-[3-(dimethylamino)propoxycarbonyloxy]pentadecyl (9E,12E)-octadeca-9,12-dienoate
SMILESCCCCC/C=C/C/C=C/CCCCCCCC(=O)OCCC(CCCCCCCCCCCC)OC(=O)OCCCN(C)C
InChIInChI=1S/C39H73NO5/c1-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-32-38(41)43-36-33-37(45-39(42)44-35-30-34-40(3)4)31-28-26-24-22-16-14-12-10-8-6-2/h13,15,18-19,37H,5-12,14,16-17,20-36H2,1-4H3/b15-13+,19-18+
InChIKeyUGVFKFYAFXRWCY-AXXMRAISSA-N
XLogP11.52
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds33
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.02
LogP ≤ 511.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(dimethylamino)propyl [(24Z,27Z)-tritriaconta-24,27-dien-16-yl] carbonate
CID 156666470
3-[3-(diethylamino)propoxycarbonyloxy]pentadecyl (9Z,12Z)-octadeca-9,12-dienoate
CID 118168762
3-(dimethylamino)propyl [(21Z,24Z)-triaconta-21,24-dien-13-yl] carbonate;methane
CID 159010618
[2-[4-[3-(dimethylamino)propoxycarbonyloxy]hexadecanoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 118181914
4-(dimethylamino)butyl [(19Z,22Z)-octacosa-19,22-dien-11-yl] carbonate
CID 90466297
[(12Z,15Z)-3-[4-(dimethylamino)butanoyloxy]henicosa-12,15-dienyl] 7-hexyltridecanoate
CID 118168896
[2-[(14Z,17Z)-5-[3-(dimethylamino)propoxycarbonyloxy]-2-oxotricosa-14,17-dienoxy]-3-octanoyloxypropyl] octanoate
CID 167133573
9-[3-(dimethylamino)propoxycarbonyloxy]nonadecyl hexanoate
CID 118168841
[2-[4-[3-(dimethylamino)propoxycarbonyloxy]hexadecanoyloxy]-3-octadec-9-enoyloxypropyl] octadec-9-enoate
CID 123890477
3-(dimethylamino)propyl 1-[(9Z,12Z)-octadeca-9,12-dienoxy]icosan-2-yl carbonate
CID 155018712
3-[3-(dimethylamino)propoxycarbonyloxy]pentadecyl 7-octanoyloxy-6-(octanoyloxymethyl)heptanoate
CID 118168804
[3-[3-(dimethylamino)propoxycarbonyloxy]-13-octanoyloxytridecyl] 3-octylundecanoate
CID 118168848

Frequently Asked Questions

What is the IUPAC name of 3-[3-(dimethylamino)propoxycarbonyloxy]pentadecyl (9E,12E)-octadeca-9,12-dienoate?
The IUPAC name of 3-[3-(dimethylamino)propoxycarbonyloxy]pentadecyl (9E,12E)-octadeca-9,12-dienoate (CID 118168819) is 3-[3-(dimethylamino)propoxycarbonyloxy]pentadecyl (9E,12E)-octadeca-9,12-dienoate.
What is the SMILES notation for 3-[3-(dimethylamino)propoxycarbonyloxy]pentadecyl (9E,12E)-octadeca-9,12-dienoate?
The canonical SMILES for 3-[3-(dimethylamino)propoxycarbonyloxy]pentadecyl (9E,12E)-octadeca-9,12-dienoate is CCCCC/C=C/C/C=C/CCCCCCCC(=O)OCCC(CCCCCCCCCCCC)OC(=O)OCCCN(C)C.
What is the InChIKey of 3-[3-(dimethylamino)propoxycarbonyloxy]pentadecyl (9E,12E)-octadeca-9,12-dienoate?
The InChIKey is UGVFKFYAFXRWCY-AXXMRAISSA-N. The full InChI is InChI=1S/C39H73NO5/c1-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-32-38(41)43-36-33-37(45-39(42)44-35-30-34-40(3)4)31-28-26-24-22-16-14-12-10-8-6-2/h13,15,18-19,37H,5-12,14,16-17,20-36H2,1-4H3/b15-13+,19-18+.
What are the key properties of 3-[3-(dimethylamino)propoxycarbonyloxy]pentadecyl (9E,12E)-octadeca-9,12-dienoate?
3-[3-(dimethylamino)propoxycarbonyloxy]pentadecyl (9E,12E)-octadeca-9,12-dienoate has a molecular weight of 636.02 g/mol, XLogP of 11.52, 33 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(dimethylamino)propoxycarbonyloxy]pentadecyl (9E,12E)-octadeca-9,12-dienoate is sourced from PubChem (CID 118168819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).