3-[6-[3-[2-(diethylamino)acetyl]oxypropyl]-1-[3-(3-octylundecanoyloxy)propyl]-3-tricyclo[4.3.1.13,8]undecanyl]propyl 3-octylundecanoate

C64H119NO6 — CID 177137710

IUPAC3-[6-[3-[2-(diethylamino)acetyl]oxypropyl]-1-[3-(3-octylundecanoyloxy)propyl]-3-tricyclo[4.3.1.13,8]undecanyl]propyl 3-octylundecanoate
SMILESCCCCCCCCC(CCCCCCCC)CC(=O)OCCCC12CCC3(CCCOC(=O)CN(CC)CC)CC(C1)CC(CCCOC(=O)CC(CCCCCCCC)CCCCCCCC)(C2)C3
InChIInChI=1S/C64H119NO6/c1-7-13-17-21-25-29-36-56(37-30-26-22-18-14-8-2)48-59(66)69-45-33-40-62-43-44-63(41-34-47-71-61(68)53-65(11-5)12-6)51-58(50-62)52-64(54-62,55-63)42-35-46-70-60(67)49-57(38-31-27-23-19-15-9-3)39-32-28-24-20-16-10-4/h56-58H,7-55H2,1-6H3
InChIKeyIQVDIVLXFXQAPI-UHFFFAOYSA-N
MW998.66 g/mol
LogP18.66
Rot. Bonds48

About 3-[6-[3-[2-(diethylamino)acetyl]oxypropyl]-1-[3-(3-octylundecanoyloxy)propyl]-3-tricyclo[4.3.1.13,8]undecanyl]propyl 3-octylundecanoate

3-[6-[3-[2-(diethylamino)acetyl]oxypropyl]-1-[3-(3-octylundecanoyloxy)propyl]-3-tricyclo[4.3.1.13,8]undecanyl]propyl 3-octylundecanoate (PubChem CID 177137710) has the molecular formula C64H119NO6 and a molecular weight of 998.66 g/mol. Its IUPAC name is 3-[6-[3-[2-(diethylamino)acetyl]oxypropyl]-1-[3-(3-octylundecanoyloxy)propyl]-3-tricyclo[4.3.1.13,8]undecanyl]propyl 3-octylundecanoate.

Molecular Properties

Compound Name3-[6-[3-[2-(diethylamino)acetyl]oxypropyl]-1-[3-(3-octylundecanoyloxy)propyl]-3-tricyclo[4.3.1.13,8]undecanyl]propyl 3-octylundecanoate
PubChem CID177137710
Molecular FormulaC64H119NO6
Molecular Weight998.66 g/mol
Exact Mass997.90
IUPAC Name3-[6-[3-[2-(diethylamino)acetyl]oxypropyl]-1-[3-(3-octylundecanoyloxy)propyl]-3-tricyclo[4.3.1.13,8]undecanyl]propyl 3-octylundecanoate
SMILESCCCCCCCCC(CCCCCCCC)CC(=O)OCCCC12CCC3(CCCOC(=O)CN(CC)CC)CC(C1)CC(CCCOC(=O)CC(CCCCCCCC)CCCCCCCC)(C2)C3
InChIInChI=1S/C64H119NO6/c1-7-13-17-21-25-29-36-56(37-30-26-22-18-14-8-2)48-59(66)69-45-33-40-62-43-44-63(41-34-47-71-61(68)53-65(11-5)12-6)51-58(50-62)52-64(54-62,55-63)42-35-46-70-60(67)49-57(38-31-27-23-19-15-9-3)39-32-28-24-20-16-10-4/h56-58H,7-55H2,1-6H3
InChIKeyIQVDIVLXFXQAPI-UHFFFAOYSA-N
XLogP18.66
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds48
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500998.66
LogP ≤ 518.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[6-[3-[2-(diethylamino)acetyl]oxypropyl]-1-[3-(3-octylundecanoyloxy)propyl]-3-tricyclo[4.3.1.13,8]undecanyl]propyl 3-octylundecanoate with MolForge

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Related Compounds

3-[3-(3-decanoyloxypropyl)-6-[3-[4-(diethylamino)butanoyloxy]propyl]-1-tricyclo[4.3.1.13,8]undecanyl]propyl 3-hexylundecanoate
CID 177137427
3-[6-[3-[4-(diethylamino)butanoyloxy]propyl]-1-[3-(4-nonyltridecanoyloxy)propyl]-3-tricyclo[4.3.1.13,8]undecanyl]propyl 4-nonyltridecanoate
CID 177137777
3-[3-(3-nonoxy-3-oxopropyl)-5-[3-(2-octyldecoxy)-3-oxopropyl]-1-adamantyl]propyl 4-(diethylamino)butanoate
CID 178033183
[6-[4-(diethylamino)butanoyloxymethyl]-1-(3-pentyloctanoyloxymethyl)-3-tricyclo[4.3.1.13,8]undecanyl]methyl 3-pentyloctanoate
CID 177137636
3-[3-[3-(6-butyldodecanoyloxy)propyl]-7-(3-hydroxypropyl)-1-tricyclo[3.3.1.03,7]nonanyl]propyl 6-butyldodecanoate
CID 177137667
butyl 3-dodecylheptadecanoate
CID 23148765
3-[3-[3-[4-(diethylamino)butanoyloxy]propyl]-5-[3-(4,4-dioctoxybutanoyloxy)propyl]-1-adamantyl]propyl (Z)-hexadec-9-enoate
CID 177137816
nonyl 3-butyloctadecanoate
CID 175017137
azane;octyl 3-octylundecanoate
CID 175071049
ethane;3-[7-(3-hydroxypropyl)-3,7-dimethyl-1-[3-(6-propylnonanoyloxy)propyl]-3-bicyclo[3.3.1]nonanyl]propyl 6-propylnonanoate
CID 177137525
3-[7-(3-hydroxypropyl)-3,7-dimethyl-1-[3-(6-propylnonanoyloxy)propyl]-3-bicyclo[3.3.1]nonanyl]propyl 6-propylnonanoate
CID 177137526
13-heptanoyloxytridecyl 3-heptyldecanoate
CID 174194530

Frequently Asked Questions

What is the IUPAC name of 3-[6-[3-[2-(diethylamino)acetyl]oxypropyl]-1-[3-(3-octylundecanoyloxy)propyl]-3-tricyclo[4.3.1.13,8]undecanyl]propyl 3-octylundecanoate?
The IUPAC name of 3-[6-[3-[2-(diethylamino)acetyl]oxypropyl]-1-[3-(3-octylundecanoyloxy)propyl]-3-tricyclo[4.3.1.13,8]undecanyl]propyl 3-octylundecanoate (CID 177137710) is 3-[6-[3-[2-(diethylamino)acetyl]oxypropyl]-1-[3-(3-octylundecanoyloxy)propyl]-3-tricyclo[4.3.1.13,8]undecanyl]propyl 3-octylundecanoate.
What is the SMILES notation for 3-[6-[3-[2-(diethylamino)acetyl]oxypropyl]-1-[3-(3-octylundecanoyloxy)propyl]-3-tricyclo[4.3.1.13,8]undecanyl]propyl 3-octylundecanoate?
The canonical SMILES for 3-[6-[3-[2-(diethylamino)acetyl]oxypropyl]-1-[3-(3-octylundecanoyloxy)propyl]-3-tricyclo[4.3.1.13,8]undecanyl]propyl 3-octylundecanoate is CCCCCCCCC(CCCCCCCC)CC(=O)OCCCC12CCC3(CCCOC(=O)CN(CC)CC)CC(C1)CC(CCCOC(=O)CC(CCCCCCCC)CCCCCCCC)(C2)C3.
What is the InChIKey of 3-[6-[3-[2-(diethylamino)acetyl]oxypropyl]-1-[3-(3-octylundecanoyloxy)propyl]-3-tricyclo[4.3.1.13,8]undecanyl]propyl 3-octylundecanoate?
The InChIKey is IQVDIVLXFXQAPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H119NO6/c1-7-13-17-21-25-29-36-56(37-30-26-22-18-14-8-2)48-59(66)69-45-33-40-62-43-44-63(41-34-47-71-61(68)53-65(11-5)12-6)51-58(50-62)52-64(54-62,55-63)42-35-46-70-60(67)49-57(38-31-27-23-19-15-9-3)39-32-28-24-20-16-10-4/h56-58H,7-55H2,1-6H3.
What are the key properties of 3-[6-[3-[2-(diethylamino)acetyl]oxypropyl]-1-[3-(3-octylundecanoyloxy)propyl]-3-tricyclo[4.3.1.13,8]undecanyl]propyl 3-octylundecanoate?
3-[6-[3-[2-(diethylamino)acetyl]oxypropyl]-1-[3-(3-octylundecanoyloxy)propyl]-3-tricyclo[4.3.1.13,8]undecanyl]propyl 3-octylundecanoate has a molecular weight of 998.66 g/mol, XLogP of 18.66, 48 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[3-[2-(diethylamino)acetyl]oxypropyl]-1-[3-(3-octylundecanoyloxy)propyl]-3-tricyclo[4.3.1.13,8]undecanyl]propyl 3-octylundecanoate is sourced from PubChem (CID 177137710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).