1-O-decyl 9-O-[2-[2-(diethylamino)ethylcarbamoyloxymethyl]-3-(4,4-dioctoxybutanoyloxy)propyl] nonanedioate

C50H96N2O10 — CID 155246021

IUPAC1-O-decyl 9-O-[2-[2-(diethylamino)ethylcarbamoyloxymethyl]-3-(4,4-dioctoxybutanoyloxy)propyl] nonanedioate
SMILESCCCCCCCCCCOC(=O)CCCCCCCC(=O)OCC(COC(=O)CCC(OCCCCCCCC)OCCCCCCCC)COC(=O)NCCN(CC)CC
InChIInChI=1S/C50H96N2O10/c1-6-11-14-17-20-21-27-30-39-57-46(53)33-28-23-22-24-29-34-47(54)60-42-45(44-62-50(56)51-37-38-52(9-4)10-5)43-61-48(55)35-36-49(58-40-31-25-18-15-12-7-2)59-41-32-26-19-16-13-8-3/h45,49H,6-44H2,1-5H3,(H,51,56)
InChIKeyRNRXPFHNHZVAJQ-UHFFFAOYSA-N
MW885.32 g/mol
LogP12.03
Rot. Bonds47

About 1-O-decyl 9-O-[2-[2-(diethylamino)ethylcarbamoyloxymethyl]-3-(4,4-dioctoxybutanoyloxy)propyl] nonanedioate

1-O-decyl 9-O-[2-[2-(diethylamino)ethylcarbamoyloxymethyl]-3-(4,4-dioctoxybutanoyloxy)propyl] nonanedioate (PubChem CID 155246021) has the molecular formula C50H96N2O10 and a molecular weight of 885.32 g/mol. Its IUPAC name is 1-O-decyl 9-O-[2-[2-(diethylamino)ethylcarbamoyloxymethyl]-3-(4,4-dioctoxybutanoyloxy)propyl] nonanedioate.

Molecular Properties

Compound Name1-O-decyl 9-O-[2-[2-(diethylamino)ethylcarbamoyloxymethyl]-3-(4,4-dioctoxybutanoyloxy)propyl] nonanedioate
PubChem CID155246021
Molecular FormulaC50H96N2O10
Molecular Weight885.32 g/mol
Exact Mass884.71
IUPAC Name1-O-decyl 9-O-[2-[2-(diethylamino)ethylcarbamoyloxymethyl]-3-(4,4-dioctoxybutanoyloxy)propyl] nonanedioate
SMILESCCCCCCCCCCOC(=O)CCCCCCCC(=O)OCC(COC(=O)CCC(OCCCCCCCC)OCCCCCCCC)COC(=O)NCCN(CC)CC
InChIInChI=1S/C50H96N2O10/c1-6-11-14-17-20-21-27-30-39-57-46(53)33-28-23-22-24-29-34-47(54)60-42-45(44-62-50(56)51-37-38-52(9-4)10-5)43-61-48(55)35-36-49(58-40-31-25-18-15-12-7-2)59-41-32-26-19-16-13-8-3/h45,49H,6-44H2,1-5H3,(H,51,56)
InChIKeyRNRXPFHNHZVAJQ-UHFFFAOYSA-N
XLogP12.03
TPSA138.93 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds47
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500885.32
LogP ≤ 512.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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'}

Analyze 1-O-decyl 9-O-[2-[2-(diethylamino)ethylcarbamoyloxymethyl]-3-(4,4-dioctoxybutanoyloxy)propyl] nonanedioate with MolForge

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Related Compounds

1-O-decyl 7-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-[6-(2-hexyldecanoyloxy)hexylcarbamoyloxy]propyl] heptanedioate
CID 162764282
12-O-[2-(4,4-dioctoxybutanoyloxymethyl)-3-hydroxypropyl] 1-O-pentyl dodecanedioate
CID 155246040
[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(4-heptoxy-4-octoxybutanoyl)oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 176846718
1-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(4,4-dioctoxybutanoyloxy)propyl] 7-O-[(Z)-hept-1-enyl] heptanedioate
CID 166501499
[2-[2-(azetidin-1-yl)ethylcarbamoyloxymethyl]-3-(4,4-dioctoxybutanoyloxy)propyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 170917994
1-O-[2-[3-(diethylamino)propylcarbamoyloxymethyl]-3-(8-heptadecan-9-yloxy-8-oxooctanoyl)oxypropyl] 8-O-heptadecan-9-yl octanedioate;molecular hydrogen
CID 162764412
nonyl 8-[6-(4,4-dioctoxybutanoyloxy)hexyl-(3-hydroxypropyl)amino]octanoate
CID 164552688
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
molecular hydrogen;nonyl 8-[7,7-dioctoxyheptyl-[3-(methoxycarbonylamino)propyl]amino]octanoate
CID 178021790
octyl 6,6-dioctoxyhexanoate
CID 118168748
6-O-[2-(4,4-dioctoxybutanoyloxymethyl)-3-hydroxypropyl] 1-O-(3-hexylnonyl) hexanedioate
CID 175983049
6-[5-[2-(diethylamino)ethylcarbamoyl]pyrrolidin-3-yl]oxyhexyl 5,5-diheptoxypentanoate
CID 177227150

Frequently Asked Questions

What is the IUPAC name of 1-O-decyl 9-O-[2-[2-(diethylamino)ethylcarbamoyloxymethyl]-3-(4,4-dioctoxybutanoyloxy)propyl] nonanedioate?
The IUPAC name of 1-O-decyl 9-O-[2-[2-(diethylamino)ethylcarbamoyloxymethyl]-3-(4,4-dioctoxybutanoyloxy)propyl] nonanedioate (CID 155246021) is 1-O-decyl 9-O-[2-[2-(diethylamino)ethylcarbamoyloxymethyl]-3-(4,4-dioctoxybutanoyloxy)propyl] nonanedioate.
What is the SMILES notation for 1-O-decyl 9-O-[2-[2-(diethylamino)ethylcarbamoyloxymethyl]-3-(4,4-dioctoxybutanoyloxy)propyl] nonanedioate?
The canonical SMILES for 1-O-decyl 9-O-[2-[2-(diethylamino)ethylcarbamoyloxymethyl]-3-(4,4-dioctoxybutanoyloxy)propyl] nonanedioate is CCCCCCCCCCOC(=O)CCCCCCCC(=O)OCC(COC(=O)CCC(OCCCCCCCC)OCCCCCCCC)COC(=O)NCCN(CC)CC.
What is the InChIKey of 1-O-decyl 9-O-[2-[2-(diethylamino)ethylcarbamoyloxymethyl]-3-(4,4-dioctoxybutanoyloxy)propyl] nonanedioate?
The InChIKey is RNRXPFHNHZVAJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H96N2O10/c1-6-11-14-17-20-21-27-30-39-57-46(53)33-28-23-22-24-29-34-47(54)60-42-45(44-62-50(56)51-37-38-52(9-4)10-5)43-61-48(55)35-36-49(58-40-31-25-18-15-12-7-2)59-41-32-26-19-16-13-8-3/h45,49H,6-44H2,1-5H3,(H,51,56).
What are the key properties of 1-O-decyl 9-O-[2-[2-(diethylamino)ethylcarbamoyloxymethyl]-3-(4,4-dioctoxybutanoyloxy)propyl] nonanedioate?
1-O-decyl 9-O-[2-[2-(diethylamino)ethylcarbamoyloxymethyl]-3-(4,4-dioctoxybutanoyloxy)propyl] nonanedioate has a molecular weight of 885.32 g/mol, XLogP of 12.03, 47 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-decyl 9-O-[2-[2-(diethylamino)ethylcarbamoyloxymethyl]-3-(4,4-dioctoxybutanoyloxy)propyl] nonanedioate is sourced from PubChem (CID 155246021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).