[2,5-bis[(9Z,12Z)-octadeca-9,12-dienoxy]phenyl]methyl 3-(diethylamino)propyl carbonate

C51H87NO5 — CID 118916455

IUPAC[2,5-bis[(9Z,12Z)-octadeca-9,12-dienoxy]phenyl]methyl 3-(diethylamino)propyl carbonate
SMILESCCCCC/C=C\C/C=C\CCCCCCCCOc1ccc(OCCCCCCCC/C=C\C/C=C\CCCCC)c(COC(=O)OCCCN(CC)CC)c1
InChIInChI=1S/C51H87NO5/c1-5-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-43-54-49-40-41-50(48(46-49)47-57-51(53)56-45-39-42-52(7-3)8-4)55-44-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-6-2/h15-18,21-24,40-41,46H,5-14,19-20,25-39,42-45,47H2,1-4H3/b17-15-,18-16-,23-21-,24-22-
InChIKeyUOOADKHWQCKVNH-MLLZQYMOSA-N
MW794.26 g/mol
LogP15.46
Rot. Bonds40

About [2,5-bis[(9Z,12Z)-octadeca-9,12-dienoxy]phenyl]methyl 3-(diethylamino)propyl carbonate

[2,5-bis[(9Z,12Z)-octadeca-9,12-dienoxy]phenyl]methyl 3-(diethylamino)propyl carbonate (PubChem CID 118916455) has the molecular formula C51H87NO5 and a molecular weight of 794.26 g/mol. Its IUPAC name is [2,5-bis[(9Z,12Z)-octadeca-9,12-dienoxy]phenyl]methyl 3-(diethylamino)propyl carbonate.

Molecular Properties

Compound Name[2,5-bis[(9Z,12Z)-octadeca-9,12-dienoxy]phenyl]methyl 3-(diethylamino)propyl carbonate
PubChem CID118916455
Molecular FormulaC51H87NO5
Molecular Weight794.26 g/mol
Exact Mass793.66
IUPAC Name[2,5-bis[(9Z,12Z)-octadeca-9,12-dienoxy]phenyl]methyl 3-(diethylamino)propyl carbonate
SMILESCCCCC/C=C\C/C=C\CCCCCCCCOc1ccc(OCCCCCCCC/C=C\C/C=C\CCCCC)c(COC(=O)OCCCN(CC)CC)c1
InChIInChI=1S/C51H87NO5/c1-5-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-43-54-49-40-41-50(48(46-49)47-57-51(53)56-45-39-42-52(7-3)8-4)55-44-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-6-2/h15-18,21-24,40-41,46H,5-14,19-20,25-39,42-45,47H2,1-4H3/b17-15-,18-16-,23-21-,24-22-
InChIKeyUOOADKHWQCKVNH-MLLZQYMOSA-N
XLogP15.46
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds40
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.26
LogP ≤ 515.46
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

2-[3-[4-(dimethylamino)butanoyloxymethyl]-4-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethoxy]phenoxy]ethyl (9Z,12Z)-octadeca-9,12-dienoate
CID 130446759
octadeca-9,12-dienyl octadecyl carbonate
CID 54353662
decyl octadeca-9,12-dienyl carbonate
CID 54461571
8-[4-(8-decanoyloxyoctoxy)-3-[4-(dimethylamino)butanoyloxymethyl]phenoxy]octyl decanoate
CID 118916477
[3-[3-(diethylamino)propoxycarbonyloxymethyl]-5-(4,4-dioctoxybutanoyloxymethyl)phenyl]methyl (9Z,12Z)-octadeca-9,12-dienoate
CID 164591317
2,5-bis[(9Z,12Z)-octadeca-9,12-dienoxy]benzaldehyde
CID 118916470
3-(diethylamino)propyl [(12Z,15Z)-henicosa-12,15-dien-3-yl] carbonate
CID 175912089
docosyl octadeca-9,12,15-trienyl carbonate
CID 54294383
bis[(E)-octadec-9-enyl] carbonate
CID 22342299
4-[5-(diethylaminomethyl)-2-methyl-3-[4-[(9Z,12Z)-octadeca-9,12-dienoyl]oxybutoxy]phenoxy]butyl (9Z,12Z)-octadeca-9,12-dienoate
CID 86295644
4-[5-(diethylaminomethyl)-2-methyl-3-(4-octadeca-9,12-dienoyloxybutoxy)phenoxy]butyl octadeca-9,12-dienoate
CID 123662958
3-[3-(diethylamino)propoxycarbonyloxy]pentadecyl (9Z,12Z)-octadeca-9,12-dienoate
CID 118168762

Frequently Asked Questions

What is the IUPAC name of [2,5-bis[(9Z,12Z)-octadeca-9,12-dienoxy]phenyl]methyl 3-(diethylamino)propyl carbonate?
The IUPAC name of [2,5-bis[(9Z,12Z)-octadeca-9,12-dienoxy]phenyl]methyl 3-(diethylamino)propyl carbonate (CID 118916455) is [2,5-bis[(9Z,12Z)-octadeca-9,12-dienoxy]phenyl]methyl 3-(diethylamino)propyl carbonate.
What is the SMILES notation for [2,5-bis[(9Z,12Z)-octadeca-9,12-dienoxy]phenyl]methyl 3-(diethylamino)propyl carbonate?
The canonical SMILES for [2,5-bis[(9Z,12Z)-octadeca-9,12-dienoxy]phenyl]methyl 3-(diethylamino)propyl carbonate is CCCCC/C=C\C/C=C\CCCCCCCCOc1ccc(OCCCCCCCC/C=C\C/C=C\CCCCC)c(COC(=O)OCCCN(CC)CC)c1.
What is the InChIKey of [2,5-bis[(9Z,12Z)-octadeca-9,12-dienoxy]phenyl]methyl 3-(diethylamino)propyl carbonate?
The InChIKey is UOOADKHWQCKVNH-MLLZQYMOSA-N. The full InChI is InChI=1S/C51H87NO5/c1-5-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-43-54-49-40-41-50(48(46-49)47-57-51(53)56-45-39-42-52(7-3)8-4)55-44-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-6-2/h15-18,21-24,40-41,46H,5-14,19-20,25-39,42-45,47H2,1-4H3/b17-15-,18-16-,23-21-,24-22-.
What are the key properties of [2,5-bis[(9Z,12Z)-octadeca-9,12-dienoxy]phenyl]methyl 3-(diethylamino)propyl carbonate?
[2,5-bis[(9Z,12Z)-octadeca-9,12-dienoxy]phenyl]methyl 3-(diethylamino)propyl carbonate has a molecular weight of 794.26 g/mol, XLogP of 15.46, 40 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,5-bis[(9Z,12Z)-octadeca-9,12-dienoxy]phenyl]methyl 3-(diethylamino)propyl carbonate is sourced from PubChem (CID 118916455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).