1-O-[2-[2-(diethylamino)ethylcarbamoyloxymethyl]-3-[(Z)-7-oxo-7-tridecan-7-yloxyhept-2-en-3-yl]oxypropyl] 5-O-tridecan-7-yl pentanedioate

C49H92N2O9 — CID 172607768

IUPAC1-O-[2-[2-(diethylamino)ethylcarbamoyloxymethyl]-3-[(Z)-7-oxo-7-tridecan-7-yloxyhept-2-en-3-yl]oxypropyl] 5-O-tridecan-7-yl pentanedioate
SMILESC/C=C(/CCCC(=O)OC(CCCCCC)CCCCCC)OCC(COC(=O)CCCC(=O)OC(CCCCCC)CCCCCC)COC(=O)NCCN(CC)CC
InChIInChI=1S/C49H92N2O9/c1-8-15-19-23-29-44(30-24-20-16-9-2)59-47(53)35-27-33-43(12-5)56-39-42(41-58-49(55)50-37-38-51(13-6)14-7)40-57-46(52)34-28-36-48(54)60-45(31-25-21-17-10-3)32-26-22-18-11-4/h12,42,44-45H,8-11,13-41H2,1-7H3,(H,50,55)/b43-12-
InChIKeyVZGMNBKROKKYAP-QEMDGBMQSA-N
MW853.28 g/mol
LogP12.18
Rot. Bonds42

About 1-O-[2-[2-(diethylamino)ethylcarbamoyloxymethyl]-3-[(Z)-7-oxo-7-tridecan-7-yloxyhept-2-en-3-yl]oxypropyl] 5-O-tridecan-7-yl pentanedioate

1-O-[2-[2-(diethylamino)ethylcarbamoyloxymethyl]-3-[(Z)-7-oxo-7-tridecan-7-yloxyhept-2-en-3-yl]oxypropyl] 5-O-tridecan-7-yl pentanedioate (PubChem CID 172607768) has the molecular formula C49H92N2O9 and a molecular weight of 853.28 g/mol. Its IUPAC name is 1-O-[2-[2-(diethylamino)ethylcarbamoyloxymethyl]-3-[(Z)-7-oxo-7-tridecan-7-yloxyhept-2-en-3-yl]oxypropyl] 5-O-tridecan-7-yl pentanedioate.

Molecular Properties

Compound Name1-O-[2-[2-(diethylamino)ethylcarbamoyloxymethyl]-3-[(Z)-7-oxo-7-tridecan-7-yloxyhept-2-en-3-yl]oxypropyl] 5-O-tridecan-7-yl pentanedioate
PubChem CID172607768
Molecular FormulaC49H92N2O9
Molecular Weight853.28 g/mol
Exact Mass852.68
IUPAC Name1-O-[2-[2-(diethylamino)ethylcarbamoyloxymethyl]-3-[(Z)-7-oxo-7-tridecan-7-yloxyhept-2-en-3-yl]oxypropyl] 5-O-tridecan-7-yl pentanedioate
SMILESC/C=C(/CCCC(=O)OC(CCCCCC)CCCCCC)OCC(COC(=O)CCCC(=O)OC(CCCCCC)CCCCCC)COC(=O)NCCN(CC)CC
InChIInChI=1S/C49H92N2O9/c1-8-15-19-23-29-44(30-24-20-16-9-2)59-47(53)35-27-33-43(12-5)56-39-42(41-58-49(55)50-37-38-51(13-6)14-7)40-57-46(52)34-28-36-48(54)60-45(31-25-21-17-10-3)32-26-22-18-11-4/h12,42,44-45H,8-11,13-41H2,1-7H3,(H,50,55)/b43-12-
InChIKeyVZGMNBKROKKYAP-QEMDGBMQSA-N
XLogP12.18
TPSA129.70 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds42
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500853.28
LogP ≤ 512.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-O-[2-[3-(diethylamino)propylcarbamoyloxymethyl]-3-(8-heptadecan-9-yloxy-8-oxooctanoyl)oxypropyl] 8-O-heptadecan-9-yl octanedioate;molecular hydrogen
CID 162764412
1-O-[2-[2-(diethylamino)ethylcarbamoyloxymethyl]-3-(5-heptadecan-9-yloxy-5-oxopentanoyl)oxy-2-methylpropyl] 5-O-heptadecan-9-yl pentanedioate
CID 172607781
[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-[(8-heptadecan-9-yloxy-8-oxooctyl)carbamoyloxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 162764376
1-O-decyl 9-O-[2-[2-(diethylamino)ethylcarbamoyloxymethyl]-3-(4,4-dioctoxybutanoyloxy)propyl] nonanedioate
CID 155246021
2-methylnonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[2-[[5-[2-[(8-heptadecan-9-yloxy-8-oxooctyl)-[8-(2-methylnonoxy)-8-oxooctyl]amino]ethylamino]-5-oxopentanoyl]amino]ethyl]amino]octanoate
CID 174287107
propyl 4-[2-(diethylamino)ethylcarbamoyloxy]decanoate
CID 175983071
8-O-heptadecan-9-yl 1-O-[3-[(8-heptadecan-9-yloxy-8-oxooctyl)carbamoyloxy]-2-methylpropyl] octanedioate
CID 177257183
2-hexyldecyl 12-octadecanoyloxyoctadecanoate
CID 21119042
3-[6-(diethylamino)hexanoyloxy]pentadecyl 7-octanoyloxy-6-(octanoyloxymethyl)heptanoate
CID 153284652
2-nonyldodecyl 8-[4-(dimethylamino)butanoyloxy]pentadecanoate
CID 171659230
1-O-decyl 7-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-[6-(2-hexyldecanoyloxy)hexylcarbamoyloxy]propyl] heptanedioate
CID 162764282
2-hexyldecyl 10-[2-[2-(diethylamino)ethyl-[2-[16-(2-hexyldecoxy)-16-oxohexadecan-7-yl]oxycarbonyloxyethyl]amino]ethoxycarbonyloxy]hexadecanoate
CID 166099240

Frequently Asked Questions

What is the IUPAC name of 1-O-[2-[2-(diethylamino)ethylcarbamoyloxymethyl]-3-[(Z)-7-oxo-7-tridecan-7-yloxyhept-2-en-3-yl]oxypropyl] 5-O-tridecan-7-yl pentanedioate?
The IUPAC name of 1-O-[2-[2-(diethylamino)ethylcarbamoyloxymethyl]-3-[(Z)-7-oxo-7-tridecan-7-yloxyhept-2-en-3-yl]oxypropyl] 5-O-tridecan-7-yl pentanedioate (CID 172607768) is 1-O-[2-[2-(diethylamino)ethylcarbamoyloxymethyl]-3-[(Z)-7-oxo-7-tridecan-7-yloxyhept-2-en-3-yl]oxypropyl] 5-O-tridecan-7-yl pentanedioate.
What is the SMILES notation for 1-O-[2-[2-(diethylamino)ethylcarbamoyloxymethyl]-3-[(Z)-7-oxo-7-tridecan-7-yloxyhept-2-en-3-yl]oxypropyl] 5-O-tridecan-7-yl pentanedioate?
The canonical SMILES for 1-O-[2-[2-(diethylamino)ethylcarbamoyloxymethyl]-3-[(Z)-7-oxo-7-tridecan-7-yloxyhept-2-en-3-yl]oxypropyl] 5-O-tridecan-7-yl pentanedioate is C/C=C(/CCCC(=O)OC(CCCCCC)CCCCCC)OCC(COC(=O)CCCC(=O)OC(CCCCCC)CCCCCC)COC(=O)NCCN(CC)CC.
What is the InChIKey of 1-O-[2-[2-(diethylamino)ethylcarbamoyloxymethyl]-3-[(Z)-7-oxo-7-tridecan-7-yloxyhept-2-en-3-yl]oxypropyl] 5-O-tridecan-7-yl pentanedioate?
The InChIKey is VZGMNBKROKKYAP-QEMDGBMQSA-N. The full InChI is InChI=1S/C49H92N2O9/c1-8-15-19-23-29-44(30-24-20-16-9-2)59-47(53)35-27-33-43(12-5)56-39-42(41-58-49(55)50-37-38-51(13-6)14-7)40-57-46(52)34-28-36-48(54)60-45(31-25-21-17-10-3)32-26-22-18-11-4/h12,42,44-45H,8-11,13-41H2,1-7H3,(H,50,55)/b43-12-.
What are the key properties of 1-O-[2-[2-(diethylamino)ethylcarbamoyloxymethyl]-3-[(Z)-7-oxo-7-tridecan-7-yloxyhept-2-en-3-yl]oxypropyl] 5-O-tridecan-7-yl pentanedioate?
1-O-[2-[2-(diethylamino)ethylcarbamoyloxymethyl]-3-[(Z)-7-oxo-7-tridecan-7-yloxyhept-2-en-3-yl]oxypropyl] 5-O-tridecan-7-yl pentanedioate has a molecular weight of 853.28 g/mol, XLogP of 12.18, 42 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[2-[2-(diethylamino)ethylcarbamoyloxymethyl]-3-[(Z)-7-oxo-7-tridecan-7-yloxyhept-2-en-3-yl]oxypropyl] 5-O-tridecan-7-yl pentanedioate is sourced from PubChem (CID 172607768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).