3-[6-(diethylamino)hexanoyloxy]pentadecyl 7-octanoyloxy-6-(octanoyloxymethyl)heptanoate

C49H93NO8 — CID 153284652

IUPAC3-[6-(diethylamino)hexanoyloxy]pentadecyl 7-octanoyloxy-6-(octanoyloxymethyl)heptanoate
SMILESCCCCCCCCCCCCC(CCOC(=O)CCCCC(COC(=O)CCCCCCC)COC(=O)CCCCCCC)OC(=O)CCCCCN(CC)CC
InChIInChI=1S/C49H93NO8/c1-6-11-14-17-18-19-20-21-24-26-34-45(58-49(54)38-29-25-32-40-50(9-4)10-5)39-41-55-46(51)37-31-30-33-44(42-56-47(52)35-27-22-15-12-7-2)43-57-48(53)36-28-23-16-13-8-3/h44-45H,6-43H2,1-5H3
InChIKeyQHBKMDNJWOIDBP-UHFFFAOYSA-N
MW824.28 g/mol
LogP13.03
Rot. Bonds44

About 3-[6-(diethylamino)hexanoyloxy]pentadecyl 7-octanoyloxy-6-(octanoyloxymethyl)heptanoate

3-[6-(diethylamino)hexanoyloxy]pentadecyl 7-octanoyloxy-6-(octanoyloxymethyl)heptanoate (PubChem CID 153284652) has the molecular formula C49H93NO8 and a molecular weight of 824.28 g/mol. Its IUPAC name is 3-[6-(diethylamino)hexanoyloxy]pentadecyl 7-octanoyloxy-6-(octanoyloxymethyl)heptanoate.

Molecular Properties

Compound Name3-[6-(diethylamino)hexanoyloxy]pentadecyl 7-octanoyloxy-6-(octanoyloxymethyl)heptanoate
PubChem CID153284652
Molecular FormulaC49H93NO8
Molecular Weight824.28 g/mol
Exact Mass823.69
IUPAC Name3-[6-(diethylamino)hexanoyloxy]pentadecyl 7-octanoyloxy-6-(octanoyloxymethyl)heptanoate
SMILESCCCCCCCCCCCCC(CCOC(=O)CCCCC(COC(=O)CCCCCCC)COC(=O)CCCCCCC)OC(=O)CCCCCN(CC)CC
InChIInChI=1S/C49H93NO8/c1-6-11-14-17-18-19-20-21-24-26-34-45(58-49(54)38-29-25-32-40-50(9-4)10-5)39-41-55-46(51)37-31-30-33-44(42-56-47(52)35-27-22-15-12-7-2)43-57-48(53)36-28-23-16-13-8-3/h44-45H,6-43H2,1-5H3
InChIKeyQHBKMDNJWOIDBP-UHFFFAOYSA-N
XLogP13.03
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds44
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500824.28
LogP ≤ 513.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-[6-(diethylamino)hexanoyloxy]pentadecyl 7-octanoyloxy-6-(octanoyloxymethyl)heptanoate with MolForge

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Related Compounds

2-methylnonyl 8-[ethyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
CID 170755185
ethane;ethanol;undecyl 8-[ethyl-(8-hexadecan-8-yloxy-8-oxooctyl)amino]octanoate
CID 155720658
2-hexyldecyl 12-octadecanoyloxyoctadecanoate
CID 21119042
2-pentylheptyl 10-[2-[2-(diethylamino)ethyl-(2-nonanoyloxyethyl)amino]ethoxycarbonyloxy]hexadecanoate;2-pentylheptyl 10-[2-[2-(diethylamino)ethyl-(2-octanoyloxyethyl)amino]ethoxycarbonyloxy]hexadecanoate;3-pentyloctyl 10-[2-[2-(diethylamino)ethyl-(2-nonanoyloxyethyl)amino]ethoxycarbonyloxy]hexadecanoate;3-pentyloctyl 10-[2-[2-(diethylamino)ethyl-(2-octanoyloxyethyl)amino]ethoxycarbonyloxy]hexadecanoate
CID 162093456
2-[2-(diethylamino)ethyl-[2-[1-(2-hexyldecoxy)-1-oxoundecan-5-yl]oxycarbonyloxyethyl]amino]ethyl dodecanoate
CID 153372689
2-hexyldecyl 6-[[3-(2-decyltetradecoxy)-3-oxopropyl]-[2-[ethyl(propyl)amino]ethyl]amino]hexanoate
CID 174324526
2-hexyldecyl 10-[2-[2-(diethylamino)ethyl-[2-[16-(2-hexyldecoxy)-16-oxohexadecan-7-yl]oxycarbonyloxyethyl]amino]ethoxycarbonyloxy]hexadecanoate
CID 166099240
10-[6-[3-[3-(diethylamino)propoxycarbonyloxy]pentadecoxy]-6-oxohexyl]nonadecanedioic acid;10-[5-[3-[3-(diethylamino)propoxycarbonyloxy]pentadecoxy]-5-oxopentyl]nonadecanedioic acid
CID 175960908
10-[7-[3-[3-(diethylamino)propoxycarbonyloxy]pentadecoxy]-7-oxoheptyl]nonadecanedioic acid
CID 175865021
decan-5-yl 10-[(10-decan-5-yloxy-10-oxodecyl)-[2-(dimethylamino)ethyl]amino]decanoate;ethane;2-ethylhexyl 10-[2-(dimethylamino)ethyl-[10-(2-ethylhexoxy)-10-oxodecyl]amino]decanoate
CID 142372042
3-[3-(dimethylamino)propoxycarbonyloxy]pentadecyl 7-octanoyloxy-6-(octanoyloxymethyl)heptanoate
CID 118168804
3-butylheptyl 8-[[8-(3-butylheptoxy)-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate;3-butylheptyl 8-[2-hydroxyethyl-(8-oxo-8-undecan-6-yloxyoctyl)amino]octanoate;3-propylhexyl 8-[2-hydroxyethyl-(8-oxo-8-tridecan-7-yloxyoctyl)amino]octanoate;3-propylhexyl 8-[2-hydroxyethyl-(8-oxo-8-undecan-6-yloxyoctyl)amino]octanoate
CID 158834945

Frequently Asked Questions

What is the IUPAC name of 3-[6-(diethylamino)hexanoyloxy]pentadecyl 7-octanoyloxy-6-(octanoyloxymethyl)heptanoate?
The IUPAC name of 3-[6-(diethylamino)hexanoyloxy]pentadecyl 7-octanoyloxy-6-(octanoyloxymethyl)heptanoate (CID 153284652) is 3-[6-(diethylamino)hexanoyloxy]pentadecyl 7-octanoyloxy-6-(octanoyloxymethyl)heptanoate.
What is the SMILES notation for 3-[6-(diethylamino)hexanoyloxy]pentadecyl 7-octanoyloxy-6-(octanoyloxymethyl)heptanoate?
The canonical SMILES for 3-[6-(diethylamino)hexanoyloxy]pentadecyl 7-octanoyloxy-6-(octanoyloxymethyl)heptanoate is CCCCCCCCCCCCC(CCOC(=O)CCCCC(COC(=O)CCCCCCC)COC(=O)CCCCCCC)OC(=O)CCCCCN(CC)CC.
What is the InChIKey of 3-[6-(diethylamino)hexanoyloxy]pentadecyl 7-octanoyloxy-6-(octanoyloxymethyl)heptanoate?
The InChIKey is QHBKMDNJWOIDBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H93NO8/c1-6-11-14-17-18-19-20-21-24-26-34-45(58-49(54)38-29-25-32-40-50(9-4)10-5)39-41-55-46(51)37-31-30-33-44(42-56-47(52)35-27-22-15-12-7-2)43-57-48(53)36-28-23-16-13-8-3/h44-45H,6-43H2,1-5H3.
What are the key properties of 3-[6-(diethylamino)hexanoyloxy]pentadecyl 7-octanoyloxy-6-(octanoyloxymethyl)heptanoate?
3-[6-(diethylamino)hexanoyloxy]pentadecyl 7-octanoyloxy-6-(octanoyloxymethyl)heptanoate has a molecular weight of 824.28 g/mol, XLogP of 13.03, 44 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(diethylamino)hexanoyloxy]pentadecyl 7-octanoyloxy-6-(octanoyloxymethyl)heptanoate is sourced from PubChem (CID 153284652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).