8-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-[8-[(Z)-oct-5-enoxy]-8-oxooctanoyl]oxy-2-[[8-[(Z)-oct-5-enoxy]-8-oxooctanoyl]oxymethyl]propyl] 1-O-[(Z)-oct-5-enyl] octanedioate

C61H105NO15 — CID 168955669

IUPAC8-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-[8-[(Z)-oct-5-enoxy]-8-oxooctanoyl]oxy-2-[[8-[(Z)-oct-5-enoxy]-8-oxooctanoyl]oxymethyl]propyl] 1-O-[(Z)-oct-5-enyl] octanedioate
SMILESCC/C=C\CCCCOC(=O)CCCCCCC(=O)OCC(COC(=O)CCCCCCC(=O)OCCCC/C=C\CC)(COC(=O)CCCCCCC(=O)OCCCC/C=C\CC)COC(=O)OCCCN(CC)CC
InChIInChI=1S/C61H105NO15/c1-6-11-14-17-26-35-46-70-54(63)39-29-20-23-32-42-57(66)74-50-61(53-77-60(69)73-49-38-45-62(9-4)10-5,51-75-58(67)43-33-24-21-30-40-55(64)71-47-36-27-18-15-12-7-2)52-76-59(68)44-34-25-22-31-41-56(65)72-48-37-28-19-16-13-8-3/h11-16H,6-10,17-53H2,1-5H3/b14-11-,15-12-,16-13-
InChIKeyLDCBNCJMGBMXIM-KHFPHUMUSA-N
MW1092.50 g/mol
LogP13.55
Rot. Bonds53

About 8-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-[8-[(Z)-oct-5-enoxy]-8-oxooctanoyl]oxy-2-[[8-[(Z)-oct-5-enoxy]-8-oxooctanoyl]oxymethyl]propyl] 1-O-[(Z)-oct-5-enyl] octanedioate

8-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-[8-[(Z)-oct-5-enoxy]-8-oxooctanoyl]oxy-2-[[8-[(Z)-oct-5-enoxy]-8-oxooctanoyl]oxymethyl]propyl] 1-O-[(Z)-oct-5-enyl] octanedioate (PubChem CID 168955669) has the molecular formula C61H105NO15 and a molecular weight of 1092.50 g/mol. Its IUPAC name is 8-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-[8-[(Z)-oct-5-enoxy]-8-oxooctanoyl]oxy-2-[[8-[(Z)-oct-5-enoxy]-8-oxooctanoyl]oxymethyl]propyl] 1-O-[(Z)-oct-5-enyl] octanedioate.

Molecular Properties

Compound Name8-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-[8-[(Z)-oct-5-enoxy]-8-oxooctanoyl]oxy-2-[[8-[(Z)-oct-5-enoxy]-8-oxooctanoyl]oxymethyl]propyl] 1-O-[(Z)-oct-5-enyl] octanedioate
PubChem CID168955669
Molecular FormulaC61H105NO15
Molecular Weight1092.50 g/mol
Exact Mass1091.75
IUPAC Name8-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-[8-[(Z)-oct-5-enoxy]-8-oxooctanoyl]oxy-2-[[8-[(Z)-oct-5-enoxy]-8-oxooctanoyl]oxymethyl]propyl] 1-O-[(Z)-oct-5-enyl] octanedioate
SMILESCC/C=C\CCCCOC(=O)CCCCCCC(=O)OCC(COC(=O)CCCCCCC(=O)OCCCC/C=C\CC)(COC(=O)CCCCCCC(=O)OCCCC/C=C\CC)COC(=O)OCCCN(CC)CC
InChIInChI=1S/C61H105NO15/c1-6-11-14-17-26-35-46-70-54(63)39-29-20-23-32-42-57(66)74-50-61(53-77-60(69)73-49-38-45-62(9-4)10-5,51-75-58(67)43-33-24-21-30-40-55(64)71-47-36-27-18-15-12-7-2)52-76-59(68)44-34-25-22-31-41-56(65)72-48-37-28-19-16-13-8-3/h11-16H,6-10,17-53H2,1-5H3/b14-11-,15-12-,16-13-
InChIKeyLDCBNCJMGBMXIM-KHFPHUMUSA-N
XLogP13.55
TPSA196.57 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds53
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001092.50
LogP ≤ 513.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 8-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-[8-[(Z)-oct-5-enoxy]-8-oxooctanoyl]oxy-2-[[8-[(Z)-oct-5-enoxy]-8-oxooctanoyl]oxymethyl]propyl] 1-O-[(Z)-oct-5-enyl] octanedioate with MolForge

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Related Compounds

7-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(7-nonoxy-7-oxoheptanoyl)oxy-2-[(7-nonoxy-7-oxoheptanoyl)oxymethyl]propyl] 1-O-nonyl heptanedioate
CID 168955678
CID 174010549
CID 174010549
[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-4-[3-(diethylamino)propoxycarbonyloxy]butyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 157217339
3-(diethylamino)propyl octadecanoate
CID 139896219
6-O-[2-[4-(diethylamino)butanoyloxymethyl]-2-[(6-heptoxy-6-oxohexanoyl)oxymethyl]-3-(3-pentyldecanoyloxy)propyl] 1-O-heptyl hexanedioate
CID 176788618
decyl octadeca-9,12,15-trienoate
CID 54331899
[(9Z,12Z,15Z)-octadeca-9,12,15-trienyl] tetradecanoate
CID 56935933
[(9E,12E)-octadeca-9,12-dienyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 91750337
[(9Z,12Z,15Z)-octadeca-9,12,15-trienyl] octadecanoate
CID 56935960
[(9Z,12Z,15Z)-octadeca-9,12,15-trienyl] 8-[3-[2-(dimethylamino)ethyl-[3-[8-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoxy]-8-oxooctoxy]-3-oxopropyl]amino]propanoyloxy]octanoate
CID 164814215
3-[3-(diethylamino)propoxycarbonyloxy]pentadecyl (9Z,12Z)-octadeca-9,12-dienoate
CID 118168762
[(9Z,11Z)-tetradeca-9,11-dienyl] (11Z,13Z)-hexadeca-11,13-dienoate
CID 175816594

Frequently Asked Questions

What is the IUPAC name of 8-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-[8-[(Z)-oct-5-enoxy]-8-oxooctanoyl]oxy-2-[[8-[(Z)-oct-5-enoxy]-8-oxooctanoyl]oxymethyl]propyl] 1-O-[(Z)-oct-5-enyl] octanedioate?
The IUPAC name of 8-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-[8-[(Z)-oct-5-enoxy]-8-oxooctanoyl]oxy-2-[[8-[(Z)-oct-5-enoxy]-8-oxooctanoyl]oxymethyl]propyl] 1-O-[(Z)-oct-5-enyl] octanedioate (CID 168955669) is 8-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-[8-[(Z)-oct-5-enoxy]-8-oxooctanoyl]oxy-2-[[8-[(Z)-oct-5-enoxy]-8-oxooctanoyl]oxymethyl]propyl] 1-O-[(Z)-oct-5-enyl] octanedioate.
What is the SMILES notation for 8-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-[8-[(Z)-oct-5-enoxy]-8-oxooctanoyl]oxy-2-[[8-[(Z)-oct-5-enoxy]-8-oxooctanoyl]oxymethyl]propyl] 1-O-[(Z)-oct-5-enyl] octanedioate?
The canonical SMILES for 8-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-[8-[(Z)-oct-5-enoxy]-8-oxooctanoyl]oxy-2-[[8-[(Z)-oct-5-enoxy]-8-oxooctanoyl]oxymethyl]propyl] 1-O-[(Z)-oct-5-enyl] octanedioate is CC/C=C\CCCCOC(=O)CCCCCCC(=O)OCC(COC(=O)CCCCCCC(=O)OCCCC/C=C\CC)(COC(=O)CCCCCCC(=O)OCCCC/C=C\CC)COC(=O)OCCCN(CC)CC.
What is the InChIKey of 8-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-[8-[(Z)-oct-5-enoxy]-8-oxooctanoyl]oxy-2-[[8-[(Z)-oct-5-enoxy]-8-oxooctanoyl]oxymethyl]propyl] 1-O-[(Z)-oct-5-enyl] octanedioate?
The InChIKey is LDCBNCJMGBMXIM-KHFPHUMUSA-N. The full InChI is InChI=1S/C61H105NO15/c1-6-11-14-17-26-35-46-70-54(63)39-29-20-23-32-42-57(66)74-50-61(53-77-60(69)73-49-38-45-62(9-4)10-5,51-75-58(67)43-33-24-21-30-40-55(64)71-47-36-27-18-15-12-7-2)52-76-59(68)44-34-25-22-31-41-56(65)72-48-37-28-19-16-13-8-3/h11-16H,6-10,17-53H2,1-5H3/b14-11-,15-12-,16-13-.
What are the key properties of 8-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-[8-[(Z)-oct-5-enoxy]-8-oxooctanoyl]oxy-2-[[8-[(Z)-oct-5-enoxy]-8-oxooctanoyl]oxymethyl]propyl] 1-O-[(Z)-oct-5-enyl] octanedioate?
8-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-[8-[(Z)-oct-5-enoxy]-8-oxooctanoyl]oxy-2-[[8-[(Z)-oct-5-enoxy]-8-oxooctanoyl]oxymethyl]propyl] 1-O-[(Z)-oct-5-enyl] octanedioate has a molecular weight of 1092.50 g/mol, XLogP of 13.55, 53 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 8-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-[8-[(Z)-oct-5-enoxy]-8-oxooctanoyl]oxy-2-[[8-[(Z)-oct-5-enoxy]-8-oxooctanoyl]oxymethyl]propyl] 1-O-[(Z)-oct-5-enyl] octanedioate is sourced from PubChem (CID 168955669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).