3-(diethylamino)propyl [(12Z,15Z)-henicosa-12,15-dien-3-yl] carbonate

C29H55NO3 — CID 175912089

IUPAC3-(diethylamino)propyl [(12Z,15Z)-henicosa-12,15-dien-3-yl] carbonate
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(CC)OC(=O)OCCCN(CC)CC
InChIInChI=1S/C29H55NO3/c1-5-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-28(6-2)33-29(31)32-27-24-26-30(7-3)8-4/h12-13,15-16,28H,5-11,14,17-27H2,1-4H3/b13-12-,16-15-
InChIKeySHHBUUIQIJCOPO-QGLGPCELSA-N
MW465.76 g/mol
LogP8.85
Rot. Bonds23

About 3-(diethylamino)propyl [(12Z,15Z)-henicosa-12,15-dien-3-yl] carbonate

3-(diethylamino)propyl [(12Z,15Z)-henicosa-12,15-dien-3-yl] carbonate (PubChem CID 175912089) has the molecular formula C29H55NO3 and a molecular weight of 465.76 g/mol. Its IUPAC name is 3-(diethylamino)propyl [(12Z,15Z)-henicosa-12,15-dien-3-yl] carbonate.

Molecular Properties

Compound Name3-(diethylamino)propyl [(12Z,15Z)-henicosa-12,15-dien-3-yl] carbonate
PubChem CID175912089
Molecular FormulaC29H55NO3
Molecular Weight465.76 g/mol
Exact Mass465.42
IUPAC Name3-(diethylamino)propyl [(12Z,15Z)-henicosa-12,15-dien-3-yl] carbonate
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(CC)OC(=O)OCCCN(CC)CC
InChIInChI=1S/C29H55NO3/c1-5-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-28(6-2)33-29(31)32-27-24-26-30(7-3)8-4/h12-13,15-16,28H,5-11,14,17-27H2,1-4H3/b13-12-,16-15-
InChIKeySHHBUUIQIJCOPO-QGLGPCELSA-N
XLogP8.85
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.76
LogP ≤ 58.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(diethylamino)propoxycarbonyloxy]pentadecyl (9Z,12Z)-octadeca-9,12-dienoate
CID 118168762
3-(dimethylamino)propyl [(24Z,27Z)-tritriaconta-24,27-dien-16-yl] carbonate
CID 156666470
3-(dimethylamino)propyl [(21Z,24Z)-triaconta-21,24-dien-13-yl] carbonate;methane
CID 159010618
[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
4-(dimethylamino)butyl [(19Z,22Z)-octacosa-19,22-dien-11-yl] carbonate
CID 90466297
2-[2-(diethylamino)ethyl-methylamino]ethanol;2-[2-(diethylamino)ethyl-methylamino]ethyl [(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl] carbonate
CID 159125317
3-(dimethylamino)propyl 1-[(9Z,12Z)-octadeca-9,12-dienoxy]icosan-2-yl carbonate
CID 155018712
[2-[2-[3-(diethylamino)propoxycarbonyloxy]dodecanoyloxy]-3-octadeca-9,12-dienoyloxypropyl] octadeca-9,12-dienoate
CID 123903789
3-[3-(dimethylamino)propoxycarbonyloxy]pentadecyl (9E,12E)-octadeca-9,12-dienoate
CID 118168819
[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(2-hexyldecanoyloxy)propyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 155245780
heptadecan-9-yl 4-[[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-[(9Z,12Z)-octadeca-9,12-dienoxy]carbonyloxypropyl]amino]-2,2,3,3-tetramethyl-4-oxobutanoate
CID 162764423

Frequently Asked Questions

What is the IUPAC name of 3-(diethylamino)propyl [(12Z,15Z)-henicosa-12,15-dien-3-yl] carbonate?
The IUPAC name of 3-(diethylamino)propyl [(12Z,15Z)-henicosa-12,15-dien-3-yl] carbonate (CID 175912089) is 3-(diethylamino)propyl [(12Z,15Z)-henicosa-12,15-dien-3-yl] carbonate.
What is the SMILES notation for 3-(diethylamino)propyl [(12Z,15Z)-henicosa-12,15-dien-3-yl] carbonate?
The canonical SMILES for 3-(diethylamino)propyl [(12Z,15Z)-henicosa-12,15-dien-3-yl] carbonate is CCCCC/C=C\C/C=C\CCCCCCCCC(CC)OC(=O)OCCCN(CC)CC.
What is the InChIKey of 3-(diethylamino)propyl [(12Z,15Z)-henicosa-12,15-dien-3-yl] carbonate?
The InChIKey is SHHBUUIQIJCOPO-QGLGPCELSA-N. The full InChI is InChI=1S/C29H55NO3/c1-5-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-28(6-2)33-29(31)32-27-24-26-30(7-3)8-4/h12-13,15-16,28H,5-11,14,17-27H2,1-4H3/b13-12-,16-15-.
What are the key properties of 3-(diethylamino)propyl [(12Z,15Z)-henicosa-12,15-dien-3-yl] carbonate?
3-(diethylamino)propyl [(12Z,15Z)-henicosa-12,15-dien-3-yl] carbonate has a molecular weight of 465.76 g/mol, XLogP of 8.85, 23 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diethylamino)propyl [(12Z,15Z)-henicosa-12,15-dien-3-yl] carbonate is sourced from PubChem (CID 175912089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).