[4-[3-[3-(diethylamino)propoxy]-3-oxopropyl]-2-(4,4-dioctoxybutanoyloxy)cyclohexyl] (9Z,12Z)-octadeca-9,12-dienoate

C54H99NO8 — CID 170619419

IUPAC[4-[3-[3-(diethylamino)propoxy]-3-oxopropyl]-2-(4,4-dioctoxybutanoyloxy)cyclohexyl] (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OC1CCC(CCC(=O)OCCCN(CC)CC)CC1OC(=O)CCC(OCCCCCCCC)OCCCCCCCC
InChIInChI=1S/C54H99NO8/c1-6-11-14-17-20-21-22-23-24-25-26-27-28-29-32-36-52(57)62-49-39-37-48(38-40-51(56)59-46-35-43-55(9-4)10-5)47-50(49)63-53(58)41-42-54(60-44-33-30-18-15-12-7-2)61-45-34-31-19-16-13-8-3/h20-21,23-24,48-50,54H,6-19,22,25-47H2,1-5H3/b21-20-,24-23-
InChIKeyPGKLXWRWBMPURW-IFLFXUNCSA-N
MW890.38 g/mol
LogP14.34
Rot. Bonds44

About [4-[3-[3-(diethylamino)propoxy]-3-oxopropyl]-2-(4,4-dioctoxybutanoyloxy)cyclohexyl] (9Z,12Z)-octadeca-9,12-dienoate

[4-[3-[3-(diethylamino)propoxy]-3-oxopropyl]-2-(4,4-dioctoxybutanoyloxy)cyclohexyl] (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 170619419) has the molecular formula C54H99NO8 and a molecular weight of 890.38 g/mol. Its IUPAC name is [4-[3-[3-(diethylamino)propoxy]-3-oxopropyl]-2-(4,4-dioctoxybutanoyloxy)cyclohexyl] (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

Compound Name[4-[3-[3-(diethylamino)propoxy]-3-oxopropyl]-2-(4,4-dioctoxybutanoyloxy)cyclohexyl] (9Z,12Z)-octadeca-9,12-dienoate
PubChem CID170619419
Molecular FormulaC54H99NO8
Molecular Weight890.38 g/mol
Exact Mass889.74
IUPAC Name[4-[3-[3-(diethylamino)propoxy]-3-oxopropyl]-2-(4,4-dioctoxybutanoyloxy)cyclohexyl] (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OC1CCC(CCC(=O)OCCCN(CC)CC)CC1OC(=O)CCC(OCCCCCCCC)OCCCCCCCC
InChIInChI=1S/C54H99NO8/c1-6-11-14-17-20-21-22-23-24-25-26-27-28-29-32-36-52(57)62-49-39-37-48(38-40-51(56)59-46-35-43-55(9-4)10-5)47-50(49)63-53(58)41-42-54(60-44-33-30-18-15-12-7-2)61-45-34-31-19-16-13-8-3/h20-21,23-24,48-50,54H,6-19,22,25-47H2,1-5H3/b21-20-,24-23-
InChIKeyPGKLXWRWBMPURW-IFLFXUNCSA-N
XLogP14.34
TPSA100.60 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds44
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500890.38
LogP ≤ 514.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(4-heptoxy-4-octoxybutanoyl)oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 176846718
[3-[3-(diethylamino)propoxycarbonyloxymethyl]-5-(4,4-dioctoxybutanoyloxymethyl)phenyl]methyl (9Z,12Z)-octadeca-9,12-dienoate
CID 164591317
[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-4-[3-(diethylamino)propoxycarbonyloxy]butyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 157217339
3-[3-[3-[4-(diethylamino)butanoyloxy]propyl]-5-[3-(4,4-dioctoxybutanoyloxy)propyl]-1-adamantyl]propyl (Z)-hexadec-9-enoate
CID 177137816
9,9-dimethyldecyl decanoate;6,6-dimethylheptyl 4,4-dioctoxybutanoate;(6Z,9Z)-19,19-dimethylicosa-6,9-diene
CID 158773446
1-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(4,4-dioctoxybutanoyloxy)propyl] 7-O-[(Z)-hept-1-enyl] heptanedioate
CID 166501499
[2-[3-[3-[[(4E)-cyclooct-4-en-1-yl]oxycarbonylamino]propyl-ethylamino]propoxycarbonyloxymethyl]-3-(4,4-dioctoxybutanoyloxy)propyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 176948506
2-[3-[4-hydroxybutyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]propanoyloxy]ethyl 4,4-dihexoxybutanoate
CID 171659001
nonyl 10-[6-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]hexyl-(2-hydroxyethyl)amino]decanoate
CID 164552573
nonyl 10-[6-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]hexyl-(3-hydroxypropyl)amino]decanoate
CID 164552687
2-[3-[3-(dimethylamino)propyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]propanoyloxy]ethyl 4,4-dihexoxybutanoate
CID 171658871
nonyl 8-[2-[bis[6-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]hexyl]amino]ethyl-(3-hydroxypropyl)amino]octanoate
CID 168955504

Frequently Asked Questions

What is the IUPAC name of [4-[3-[3-(diethylamino)propoxy]-3-oxopropyl]-2-(4,4-dioctoxybutanoyloxy)cyclohexyl] (9Z,12Z)-octadeca-9,12-dienoate?
The IUPAC name of [4-[3-[3-(diethylamino)propoxy]-3-oxopropyl]-2-(4,4-dioctoxybutanoyloxy)cyclohexyl] (9Z,12Z)-octadeca-9,12-dienoate (CID 170619419) is [4-[3-[3-(diethylamino)propoxy]-3-oxopropyl]-2-(4,4-dioctoxybutanoyloxy)cyclohexyl] (9Z,12Z)-octadeca-9,12-dienoate.
What is the SMILES notation for [4-[3-[3-(diethylamino)propoxy]-3-oxopropyl]-2-(4,4-dioctoxybutanoyloxy)cyclohexyl] (9Z,12Z)-octadeca-9,12-dienoate?
The canonical SMILES for [4-[3-[3-(diethylamino)propoxy]-3-oxopropyl]-2-(4,4-dioctoxybutanoyloxy)cyclohexyl] (9Z,12Z)-octadeca-9,12-dienoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC1CCC(CCC(=O)OCCCN(CC)CC)CC1OC(=O)CCC(OCCCCCCCC)OCCCCCCCC.
What is the InChIKey of [4-[3-[3-(diethylamino)propoxy]-3-oxopropyl]-2-(4,4-dioctoxybutanoyloxy)cyclohexyl] (9Z,12Z)-octadeca-9,12-dienoate?
The InChIKey is PGKLXWRWBMPURW-IFLFXUNCSA-N. The full InChI is InChI=1S/C54H99NO8/c1-6-11-14-17-20-21-22-23-24-25-26-27-28-29-32-36-52(57)62-49-39-37-48(38-40-51(56)59-46-35-43-55(9-4)10-5)47-50(49)63-53(58)41-42-54(60-44-33-30-18-15-12-7-2)61-45-34-31-19-16-13-8-3/h20-21,23-24,48-50,54H,6-19,22,25-47H2,1-5H3/b21-20-,24-23-.
What are the key properties of [4-[3-[3-(diethylamino)propoxy]-3-oxopropyl]-2-(4,4-dioctoxybutanoyloxy)cyclohexyl] (9Z,12Z)-octadeca-9,12-dienoate?
[4-[3-[3-(diethylamino)propoxy]-3-oxopropyl]-2-(4,4-dioctoxybutanoyloxy)cyclohexyl] (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 890.38 g/mol, XLogP of 14.34, 44 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[3-(diethylamino)propoxy]-3-oxopropyl]-2-(4,4-dioctoxybutanoyloxy)cyclohexyl] (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 170619419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).