2-[6-[4-(diethylamino)butanoyloxy]-7-(3-octylundecanoyloxy)-2,5,10,11-tetraoxatricyclo[6.2.1.04,9]undecan-1-yl]ethyl 3-octylundecanoate

C55H101NO10 — CID 176756951

IUPAC2-[6-[4-(diethylamino)butanoyloxy]-7-(3-octylundecanoyloxy)-2,5,10,11-tetraoxatricyclo[6.2.1.04,9]undecan-1-yl]ethyl 3-octylundecanoate
SMILESCCCCCCCCC(CCCCCCCC)CC(=O)OCCC12OCC3OC(OC(=O)CCCN(CC)CC)C(OC(=O)CC(CCCCCCCC)CCCCCCCC)C(O1)C3O2
InChIInChI=1S/C55H101NO10/c1-7-13-17-21-25-29-34-45(35-30-26-22-18-14-8-2)42-49(58)60-41-39-55-61-44-47-51(65-55)52(66-55)53(54(62-47)64-48(57)38-33-40-56(11-5)12-6)63-50(59)43-46(36-31-27-23-19-15-9-3)37-32-28-24-20-16-10-4/h45-47,51-54H,7-44H2,1-6H3
InChIKeyDSOJJLZTOCESLI-UHFFFAOYSA-N
MW936.41 g/mol
LogP13.70
Rot. Bonds43

About 2-[6-[4-(diethylamino)butanoyloxy]-7-(3-octylundecanoyloxy)-2,5,10,11-tetraoxatricyclo[6.2.1.04,9]undecan-1-yl]ethyl 3-octylundecanoate

2-[6-[4-(diethylamino)butanoyloxy]-7-(3-octylundecanoyloxy)-2,5,10,11-tetraoxatricyclo[6.2.1.04,9]undecan-1-yl]ethyl 3-octylundecanoate (PubChem CID 176756951) has the molecular formula C55H101NO10 and a molecular weight of 936.41 g/mol. Its IUPAC name is 2-[6-[4-(diethylamino)butanoyloxy]-7-(3-octylundecanoyloxy)-2,5,10,11-tetraoxatricyclo[6.2.1.04,9]undecan-1-yl]ethyl 3-octylundecanoate.

Molecular Properties

Compound Name2-[6-[4-(diethylamino)butanoyloxy]-7-(3-octylundecanoyloxy)-2,5,10,11-tetraoxatricyclo[6.2.1.04,9]undecan-1-yl]ethyl 3-octylundecanoate
PubChem CID176756951
Molecular FormulaC55H101NO10
Molecular Weight936.41 g/mol
Exact Mass935.74
IUPAC Name2-[6-[4-(diethylamino)butanoyloxy]-7-(3-octylundecanoyloxy)-2,5,10,11-tetraoxatricyclo[6.2.1.04,9]undecan-1-yl]ethyl 3-octylundecanoate
SMILESCCCCCCCCC(CCCCCCCC)CC(=O)OCCC12OCC3OC(OC(=O)CCCN(CC)CC)C(OC(=O)CC(CCCCCCCC)CCCCCCCC)C(O1)C3O2
InChIInChI=1S/C55H101NO10/c1-7-13-17-21-25-29-34-45(35-30-26-22-18-14-8-2)42-49(58)60-41-39-55-61-44-47-51(65-55)52(66-55)53(54(62-47)64-48(57)38-33-40-56(11-5)12-6)63-50(59)43-46(36-31-27-23-19-15-9-3)37-32-28-24-20-16-10-4/h45-47,51-54H,7-44H2,1-6H3
InChIKeyDSOJJLZTOCESLI-UHFFFAOYSA-N
XLogP13.70
TPSA119.06 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds43
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500936.41
LogP ≤ 513.70
H-Bond Donors ≤ 50
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'}

Analyze 2-[6-[4-(diethylamino)butanoyloxy]-7-(3-octylundecanoyloxy)-2,5,10,11-tetraoxatricyclo[6.2.1.04,9]undecan-1-yl]ethyl 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
6-O-[2-[4-(diethylamino)butanoyloxymethyl]-2-[(6-heptoxy-6-oxohexanoyl)oxymethyl]-3-(3-pentyldecanoyloxy)propyl] 1-O-heptyl hexanedioate
CID 176788618
[6-[4-(diethylamino)butanoyloxymethyl]-1-(3-pentyloctanoyloxymethyl)-3-tricyclo[4.3.1.13,8]undecanyl]methyl 3-pentyloctanoate
CID 177137636
[(2R,4S,5S)-2-[4-(dimethylamino)butanoyloxymethyl]-4,5-bis(9-octanoyloxynonanoyloxy)oxolan-3-yl] 9-octanoyloxynonanoate;9-O-[(2R,4S,5S)-2-[4-(dimethylamino)butanoyloxymethyl]-4,5-bis[[9-oxo-9-(3-pentyloctoxy)nonanoyl]oxy]oxolan-3-yl] 1-O-(3-pentyloctyl) nonanedioate
CID 167659448
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
[6-[4-(diethylamino)butanoyloxymethyl]-7-methyl-8-(3-nonyldodecanoyloxymethyl)-3-tetracyclo[4.2.0.02,5.03,8]octanyl]methyl 3-nonyldodecanoate
CID 177137498
3-[3-(3-nonoxy-3-oxopropyl)-5-[3-(2-octyldecoxy)-3-oxopropyl]-1-adamantyl]propyl 4-(diethylamino)butanoate
CID 178033183
13-heptanoyloxytridecyl 3-heptyldecanoate
CID 174194530
4-butylnonyl 8-[2-(diethylamino)ethyl-(6-oxo-6-undecoxyhexyl)amino]octanoate
CID 176630385
butyl 3-dodecylheptadecanoate
CID 23148765
[6-[4-[bis(2-hydroxydecyl)amino]butanoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[bis(2-hydroxydecyl)amino]butanoate
CID 176659205
3-(diethylamino)propyl octadecanoate
CID 139896219

Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-(diethylamino)butanoyloxy]-7-(3-octylundecanoyloxy)-2,5,10,11-tetraoxatricyclo[6.2.1.04,9]undecan-1-yl]ethyl 3-octylundecanoate?
The IUPAC name of 2-[6-[4-(diethylamino)butanoyloxy]-7-(3-octylundecanoyloxy)-2,5,10,11-tetraoxatricyclo[6.2.1.04,9]undecan-1-yl]ethyl 3-octylundecanoate (CID 176756951) is 2-[6-[4-(diethylamino)butanoyloxy]-7-(3-octylundecanoyloxy)-2,5,10,11-tetraoxatricyclo[6.2.1.04,9]undecan-1-yl]ethyl 3-octylundecanoate.
What is the SMILES notation for 2-[6-[4-(diethylamino)butanoyloxy]-7-(3-octylundecanoyloxy)-2,5,10,11-tetraoxatricyclo[6.2.1.04,9]undecan-1-yl]ethyl 3-octylundecanoate?
The canonical SMILES for 2-[6-[4-(diethylamino)butanoyloxy]-7-(3-octylundecanoyloxy)-2,5,10,11-tetraoxatricyclo[6.2.1.04,9]undecan-1-yl]ethyl 3-octylundecanoate is CCCCCCCCC(CCCCCCCC)CC(=O)OCCC12OCC3OC(OC(=O)CCCN(CC)CC)C(OC(=O)CC(CCCCCCCC)CCCCCCCC)C(O1)C3O2.
What is the InChIKey of 2-[6-[4-(diethylamino)butanoyloxy]-7-(3-octylundecanoyloxy)-2,5,10,11-tetraoxatricyclo[6.2.1.04,9]undecan-1-yl]ethyl 3-octylundecanoate?
The InChIKey is DSOJJLZTOCESLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H101NO10/c1-7-13-17-21-25-29-34-45(35-30-26-22-18-14-8-2)42-49(58)60-41-39-55-61-44-47-51(65-55)52(66-55)53(54(62-47)64-48(57)38-33-40-56(11-5)12-6)63-50(59)43-46(36-31-27-23-19-15-9-3)37-32-28-24-20-16-10-4/h45-47,51-54H,7-44H2,1-6H3.
What are the key properties of 2-[6-[4-(diethylamino)butanoyloxy]-7-(3-octylundecanoyloxy)-2,5,10,11-tetraoxatricyclo[6.2.1.04,9]undecan-1-yl]ethyl 3-octylundecanoate?
2-[6-[4-(diethylamino)butanoyloxy]-7-(3-octylundecanoyloxy)-2,5,10,11-tetraoxatricyclo[6.2.1.04,9]undecan-1-yl]ethyl 3-octylundecanoate has a molecular weight of 936.41 g/mol, XLogP of 13.70, 43 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-(diethylamino)butanoyloxy]-7-(3-octylundecanoyloxy)-2,5,10,11-tetraoxatricyclo[6.2.1.04,9]undecan-1-yl]ethyl 3-octylundecanoate is sourced from PubChem (CID 176756951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).