4-(dimethylamino)butyl [(19Z,22Z)-octacosa-19,22-dien-11-yl] carbonate

C35H67NO3 — CID 90466297

IUPAC4-(dimethylamino)butyl [(19Z,22Z)-octacosa-19,22-dien-11-yl] carbonate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(CCCCCCCCCC)OC(=O)OCCCCN(C)C
InChIInChI=1S/C35H67NO3/c1-5-7-9-11-13-15-16-17-18-19-20-21-23-25-27-31-34(30-26-24-22-14-12-10-8-6-2)39-35(37)38-33-29-28-32-36(3)4/h13,15,17-18,34H,5-12,14,16,19-33H2,1-4H3/b15-13-,18-17-
InChIKeyHSXPBHWYTRJISH-SAYPXFITSA-N
MW549.93 g/mol
LogP11.19
Rot. Bonds29

About 4-(dimethylamino)butyl [(19Z,22Z)-octacosa-19,22-dien-11-yl] carbonate

4-(dimethylamino)butyl [(19Z,22Z)-octacosa-19,22-dien-11-yl] carbonate (PubChem CID 90466297) has the molecular formula C35H67NO3 and a molecular weight of 549.93 g/mol. Its IUPAC name is 4-(dimethylamino)butyl [(19Z,22Z)-octacosa-19,22-dien-11-yl] carbonate.

Molecular Properties

Compound Name4-(dimethylamino)butyl [(19Z,22Z)-octacosa-19,22-dien-11-yl] carbonate
PubChem CID90466297
Molecular FormulaC35H67NO3
Molecular Weight549.93 g/mol
Exact Mass549.51
IUPAC Name4-(dimethylamino)butyl [(19Z,22Z)-octacosa-19,22-dien-11-yl] carbonate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(CCCCCCCCCC)OC(=O)OCCCCN(C)C
InChIInChI=1S/C35H67NO3/c1-5-7-9-11-13-15-16-17-18-19-20-21-23-25-27-31-34(30-26-24-22-14-12-10-8-6-2)39-35(37)38-33-29-28-32-36(3)4/h13,15,17-18,34H,5-12,14,16,19-33H2,1-4H3/b15-13-,18-17-
InChIKeyHSXPBHWYTRJISH-SAYPXFITSA-N
XLogP11.19
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds29
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.93
LogP ≤ 511.19
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-(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
3-(dimethylamino)propyl 1-[(9Z,12Z)-octadeca-9,12-dienoxy]icosan-2-yl carbonate
CID 155018712
3-[3-(dimethylamino)propoxycarbonyloxy]pentadecyl (9E,12E)-octadeca-9,12-dienoate
CID 118168819
[(6E,9E,30E,33E)-nonatriaconta-6,9,30,33-tetraen-20-yl] N-[3-(dimethylamino)propyl]-N-hexylcarbamate
CID 54671209
[2-[4-[3-(dimethylamino)propoxycarbonyloxy]hexadecanoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 118181914
[(6Z,9Z,12Z,26Z,29Z,32Z)-octatriaconta-6,9,12,26,29,32-hexaen-19-yl] 5-(dimethylamino)pentanoate
CID 139380835
[2-[(14Z,17Z)-5-[3-(dimethylamino)propoxycarbonyloxy]-2-oxotricosa-14,17-dienoxy]-3-octanoyloxypropyl] octanoate
CID 167133573
[(6Z,9Z,26Z,29Z)-pentatriaconta-6,9,26,29-tetraen-18-yl] 4-(dimethylamino)butanoate
CID 166138288
3-(diethylamino)propyl [(12Z,15Z)-henicosa-12,15-dien-3-yl] carbonate
CID 175912089
[(6Z,9Z,13E,28Z,31Z)-heptatriaconta-6,9,13,28,31-pentaen-19-yl] 4-(dimethylamino)butanoate
CID 137427745
1-O-octadeca-9,12-dienyl 3-O-octadecyl 2-[3-(dimethylamino)propyl]propanedioate
CID 91201587

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)butyl [(19Z,22Z)-octacosa-19,22-dien-11-yl] carbonate?
The IUPAC name of 4-(dimethylamino)butyl [(19Z,22Z)-octacosa-19,22-dien-11-yl] carbonate (CID 90466297) is 4-(dimethylamino)butyl [(19Z,22Z)-octacosa-19,22-dien-11-yl] carbonate.
What is the SMILES notation for 4-(dimethylamino)butyl [(19Z,22Z)-octacosa-19,22-dien-11-yl] carbonate?
The canonical SMILES for 4-(dimethylamino)butyl [(19Z,22Z)-octacosa-19,22-dien-11-yl] carbonate is CCCCC/C=C\C/C=C\CCCCCCCC(CCCCCCCCCC)OC(=O)OCCCCN(C)C.
What is the InChIKey of 4-(dimethylamino)butyl [(19Z,22Z)-octacosa-19,22-dien-11-yl] carbonate?
The InChIKey is HSXPBHWYTRJISH-SAYPXFITSA-N. The full InChI is InChI=1S/C35H67NO3/c1-5-7-9-11-13-15-16-17-18-19-20-21-23-25-27-31-34(30-26-24-22-14-12-10-8-6-2)39-35(37)38-33-29-28-32-36(3)4/h13,15,17-18,34H,5-12,14,16,19-33H2,1-4H3/b15-13-,18-17-.
What are the key properties of 4-(dimethylamino)butyl [(19Z,22Z)-octacosa-19,22-dien-11-yl] carbonate?
4-(dimethylamino)butyl [(19Z,22Z)-octacosa-19,22-dien-11-yl] carbonate has a molecular weight of 549.93 g/mol, XLogP of 11.19, 29 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)butyl [(19Z,22Z)-octacosa-19,22-dien-11-yl] carbonate is sourced from PubChem (CID 90466297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).