3-[3-(diethylamino)propoxycarbonyloxy]pentadecyl (9Z,12Z)-octadeca-9,12-dienoate

C41H77NO5 — CID 118168762

IUPAC3-[3-(diethylamino)propoxycarbonyloxy]pentadecyl (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCC(CCCCCCCCCCCC)OC(=O)OCCCN(CC)CC
InChIInChI=1S/C41H77NO5/c1-5-9-11-13-15-17-19-20-21-22-23-25-27-29-31-34-40(43)45-38-35-39(33-30-28-26-24-18-16-14-12-10-6-2)47-41(44)46-37-32-36-42(7-3)8-4/h15,17,20-21,39H,5-14,16,18-19,22-38H2,1-4H3/b17-15-,21-20-
InChIKeyOEXQLKAJNALGOO-VQTQWEQBSA-N
MW664.07 g/mol
LogP12.30
Rot. Bonds35

About 3-[3-(diethylamino)propoxycarbonyloxy]pentadecyl (9Z,12Z)-octadeca-9,12-dienoate

3-[3-(diethylamino)propoxycarbonyloxy]pentadecyl (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 118168762) has the molecular formula C41H77NO5 and a molecular weight of 664.07 g/mol. Its IUPAC name is 3-[3-(diethylamino)propoxycarbonyloxy]pentadecyl (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

Compound Name3-[3-(diethylamino)propoxycarbonyloxy]pentadecyl (9Z,12Z)-octadeca-9,12-dienoate
PubChem CID118168762
Molecular FormulaC41H77NO5
Molecular Weight664.07 g/mol
Exact Mass663.58
IUPAC Name3-[3-(diethylamino)propoxycarbonyloxy]pentadecyl (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCC(CCCCCCCCCCCC)OC(=O)OCCCN(CC)CC
InChIInChI=1S/C41H77NO5/c1-5-9-11-13-15-17-19-20-21-22-23-25-27-29-31-34-40(43)45-38-35-39(33-30-28-26-24-18-16-14-12-10-6-2)47-41(44)46-37-32-36-42(7-3)8-4/h15,17,20-21,39H,5-14,16,18-19,22-38H2,1-4H3/b17-15-,21-20-
InChIKeyOEXQLKAJNALGOO-VQTQWEQBSA-N
XLogP12.30
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds35
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.07
LogP ≤ 512.30
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-[3-(dimethylamino)propoxycarbonyloxy]pentadecyl (9E,12E)-octadeca-9,12-dienoate
CID 118168819
[2-[4-[3-(diethylamino)propoxycarbonyloxy]dodecanoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 146663734
1,3-di(octanoyloxy)propan-2-yl 4-[3-(diethylamino)propoxycarbonyloxy]docosa-13,16-dienoate
CID 123740228
3-(diethylamino)propyl [(12Z,15Z)-henicosa-12,15-dien-3-yl] carbonate
CID 175912089
[3-[3-(diethylamino)propoxycarbonyloxy]-5-dodecanoyloxypentyl] 2-octyldecanoate
CID 176809066
[2-[2-[3-(diethylamino)propoxycarbonyloxy]dodecanoyloxy]-3-octadeca-9,12-dienoyloxypropyl] octadeca-9,12-dienoate
CID 123903789
10-[7-[3-[3-(diethylamino)propoxycarbonyloxy]pentadecoxy]-7-oxoheptyl]nonadecanedioic acid
CID 175865021
10-[6-[3-[3-(diethylamino)propoxycarbonyloxy]pentadecoxy]-6-oxohexyl]nonadecanedioic acid;10-[5-[3-[3-(diethylamino)propoxycarbonyloxy]pentadecoxy]-5-oxopentyl]nonadecanedioic acid
CID 175960908
3-[2-(diethylamino)ethyl-[3-(1-heptoxy-1-oxododecan-6-yl)oxycarbonyloxypropyl]amino]propyl 2-heptylnonanoate
CID 177370562
4-[3-(diethylamino)propoxycarbonyloxy]-11-octanoyloxyundecanoic acid
CID 118168754
3-(dimethylamino)propyl [(24Z,27Z)-tritriaconta-24,27-dien-16-yl] carbonate
CID 156666470
2-[2-(diethylamino)ethyl-[2-[1-(2-hexyldecoxy)-1-oxoundecan-5-yl]oxycarbonyloxyethyl]amino]ethyl (Z)-octadec-9-enoate
CID 153372673

Frequently Asked Questions

What is the IUPAC name of 3-[3-(diethylamino)propoxycarbonyloxy]pentadecyl (9Z,12Z)-octadeca-9,12-dienoate?
The IUPAC name of 3-[3-(diethylamino)propoxycarbonyloxy]pentadecyl (9Z,12Z)-octadeca-9,12-dienoate (CID 118168762) is 3-[3-(diethylamino)propoxycarbonyloxy]pentadecyl (9Z,12Z)-octadeca-9,12-dienoate.
What is the SMILES notation for 3-[3-(diethylamino)propoxycarbonyloxy]pentadecyl (9Z,12Z)-octadeca-9,12-dienoate?
The canonical SMILES for 3-[3-(diethylamino)propoxycarbonyloxy]pentadecyl (9Z,12Z)-octadeca-9,12-dienoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCC(CCCCCCCCCCCC)OC(=O)OCCCN(CC)CC.
What is the InChIKey of 3-[3-(diethylamino)propoxycarbonyloxy]pentadecyl (9Z,12Z)-octadeca-9,12-dienoate?
The InChIKey is OEXQLKAJNALGOO-VQTQWEQBSA-N. The full InChI is InChI=1S/C41H77NO5/c1-5-9-11-13-15-17-19-20-21-22-23-25-27-29-31-34-40(43)45-38-35-39(33-30-28-26-24-18-16-14-12-10-6-2)47-41(44)46-37-32-36-42(7-3)8-4/h15,17,20-21,39H,5-14,16,18-19,22-38H2,1-4H3/b17-15-,21-20-.
What are the key properties of 3-[3-(diethylamino)propoxycarbonyloxy]pentadecyl (9Z,12Z)-octadeca-9,12-dienoate?
3-[3-(diethylamino)propoxycarbonyloxy]pentadecyl (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 664.07 g/mol, XLogP of 12.30, 35 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(diethylamino)propoxycarbonyloxy]pentadecyl (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 118168762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).