[2-[4-[3-(dimethylamino)propoxycarbonyloxy]hexadecanoyloxy]-3-octadec-9-enoyloxypropyl] octadec-9-enoate

C61H113NO9 — CID 123890477

IUPAC[2-[4-[3-(dimethylamino)propoxycarbonyloxy]hexadecanoyloxy]-3-octadec-9-enoyloxypropyl] octadec-9-enoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCC(CCCCCCCCCCCC)OC(=O)OCCCN(C)C
InChIInChI=1S/C61H113NO9/c1-6-9-12-15-18-21-24-26-28-30-32-35-38-41-44-48-58(63)68-54-57(55-69-59(64)49-45-42-39-36-33-31-29-27-25-22-19-16-13-10-7-2)70-60(65)51-50-56(71-61(66)67-53-46-52-62(4)5)47-43-40-37-34-23-20-17-14-11-8-3/h26-29,56-57H,6-25,30-55H2,1-5H3
InChIKeyQDMLCOQOYIBWPZ-UHFFFAOYSA-N
MW1004.57 g/mol
LogP17.62
Rot. Bonds54

About [2-[4-[3-(dimethylamino)propoxycarbonyloxy]hexadecanoyloxy]-3-octadec-9-enoyloxypropyl] octadec-9-enoate

[2-[4-[3-(dimethylamino)propoxycarbonyloxy]hexadecanoyloxy]-3-octadec-9-enoyloxypropyl] octadec-9-enoate (PubChem CID 123890477) has the molecular formula C61H113NO9 and a molecular weight of 1004.57 g/mol. Its IUPAC name is [2-[4-[3-(dimethylamino)propoxycarbonyloxy]hexadecanoyloxy]-3-octadec-9-enoyloxypropyl] octadec-9-enoate.

Molecular Properties

Compound Name[2-[4-[3-(dimethylamino)propoxycarbonyloxy]hexadecanoyloxy]-3-octadec-9-enoyloxypropyl] octadec-9-enoate
PubChem CID123890477
Molecular FormulaC61H113NO9
Molecular Weight1004.57 g/mol
Exact Mass1003.84
IUPAC Name[2-[4-[3-(dimethylamino)propoxycarbonyloxy]hexadecanoyloxy]-3-octadec-9-enoyloxypropyl] octadec-9-enoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCC(CCCCCCCCCCCC)OC(=O)OCCCN(C)C
InChIInChI=1S/C61H113NO9/c1-6-9-12-15-18-21-24-26-28-30-32-35-38-41-44-48-58(63)68-54-57(55-69-59(64)49-45-42-39-36-33-31-29-27-25-22-19-16-13-10-7-2)70-60(65)51-50-56(71-61(66)67-53-46-52-62(4)5)47-43-40-37-34-23-20-17-14-11-8-3/h26-29,56-57H,6-25,30-55H2,1-5H3
InChIKeyQDMLCOQOYIBWPZ-UHFFFAOYSA-N
XLogP17.62
TPSA117.67 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds54
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001004.57
LogP ≤ 517.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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'}

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Related Compounds

[2-[4-[3-(dimethylamino)propoxycarbonyloxy]hexadecanoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 118181914
[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
[2-[(14Z,17Z)-5-[3-(dimethylamino)propoxycarbonyloxy]-2-oxotricosa-14,17-dienoxy]-3-octanoyloxypropyl] octanoate
CID 167133573
1-O-[2-[4-(dimethylamino)butanoyloxy]-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] 7-O-heptadecan-9-yl heptanedioate
CID 175901869
3-[3-(dimethylamino)propoxycarbonyloxy]pentadecyl (9E,12E)-octadeca-9,12-dienoate
CID 118168819
[5-(dimethylamino)-2-[(Z)-octadec-9-enoyl]oxypentyl] (Z)-octadec-9-enoate
CID 122429890
[2-[4-[3-[ethynyliminomethyl(methyl)amino]propoxycarbonyloxy]hexadecanoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 166754867
[5-(dimethylamino)-2-[(Z)-octadec-9-enoyl]oxypentyl] (Z)-octadec-9-enoate;methane
CID 157466500
3-(dimethylamino)propyl [(24Z,27Z)-tritriaconta-24,27-dien-16-yl] carbonate
CID 156666470
9-[3-(dimethylamino)propoxycarbonyloxy]nonadecyl hexanoate
CID 118168841
3-(dimethylamino)propyl [(21Z,24Z)-triaconta-21,24-dien-13-yl] carbonate;methane
CID 159010618

Frequently Asked Questions

What is the IUPAC name of [2-[4-[3-(dimethylamino)propoxycarbonyloxy]hexadecanoyloxy]-3-octadec-9-enoyloxypropyl] octadec-9-enoate?
The IUPAC name of [2-[4-[3-(dimethylamino)propoxycarbonyloxy]hexadecanoyloxy]-3-octadec-9-enoyloxypropyl] octadec-9-enoate (CID 123890477) is [2-[4-[3-(dimethylamino)propoxycarbonyloxy]hexadecanoyloxy]-3-octadec-9-enoyloxypropyl] octadec-9-enoate.
What is the SMILES notation for [2-[4-[3-(dimethylamino)propoxycarbonyloxy]hexadecanoyloxy]-3-octadec-9-enoyloxypropyl] octadec-9-enoate?
The canonical SMILES for [2-[4-[3-(dimethylamino)propoxycarbonyloxy]hexadecanoyloxy]-3-octadec-9-enoyloxypropyl] octadec-9-enoate is CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCC(CCCCCCCCCCCC)OC(=O)OCCCN(C)C.
What is the InChIKey of [2-[4-[3-(dimethylamino)propoxycarbonyloxy]hexadecanoyloxy]-3-octadec-9-enoyloxypropyl] octadec-9-enoate?
The InChIKey is QDMLCOQOYIBWPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H113NO9/c1-6-9-12-15-18-21-24-26-28-30-32-35-38-41-44-48-58(63)68-54-57(55-69-59(64)49-45-42-39-36-33-31-29-27-25-22-19-16-13-10-7-2)70-60(65)51-50-56(71-61(66)67-53-46-52-62(4)5)47-43-40-37-34-23-20-17-14-11-8-3/h26-29,56-57H,6-25,30-55H2,1-5H3.
What are the key properties of [2-[4-[3-(dimethylamino)propoxycarbonyloxy]hexadecanoyloxy]-3-octadec-9-enoyloxypropyl] octadec-9-enoate?
[2-[4-[3-(dimethylamino)propoxycarbonyloxy]hexadecanoyloxy]-3-octadec-9-enoyloxypropyl] octadec-9-enoate has a molecular weight of 1004.57 g/mol, XLogP of 17.62, 54 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[3-(dimethylamino)propoxycarbonyloxy]hexadecanoyloxy]-3-octadec-9-enoyloxypropyl] octadec-9-enoate is sourced from PubChem (CID 123890477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).