[3-[3-(dimethylamino)propoxycarbonyloxy]-13-octanoyloxytridecyl] 3-octylundecanoate

C46H89NO7 — CID 118168848

IUPAC[3-[3-(dimethylamino)propoxycarbonyloxy]-13-octanoyloxytridecyl] 3-octylundecanoate
SMILESCCCCCCCCC(CCCCCCCC)CC(=O)OCCC(CCCCCCCCCCOC(=O)CCCCCCC)OC(=O)OCCCN(C)C
InChIInChI=1S/C46H89NO7/c1-6-9-12-15-22-26-32-42(33-27-23-16-13-10-7-2)41-45(49)52-40-36-43(54-46(50)53-39-31-37-47(4)5)34-28-24-19-17-18-20-25-30-38-51-44(48)35-29-21-14-11-8-3/h42-43H,6-41H2,1-5H3
InChIKeyJZMUDPGZRWUKIF-UHFFFAOYSA-N
MW768.22 g/mol
LogP13.32
Rot. Bonds41

About [3-[3-(dimethylamino)propoxycarbonyloxy]-13-octanoyloxytridecyl] 3-octylundecanoate

[3-[3-(dimethylamino)propoxycarbonyloxy]-13-octanoyloxytridecyl] 3-octylundecanoate (PubChem CID 118168848) has the molecular formula C46H89NO7 and a molecular weight of 768.22 g/mol. Its IUPAC name is [3-[3-(dimethylamino)propoxycarbonyloxy]-13-octanoyloxytridecyl] 3-octylundecanoate.

Molecular Properties

Compound Name[3-[3-(dimethylamino)propoxycarbonyloxy]-13-octanoyloxytridecyl] 3-octylundecanoate
PubChem CID118168848
Molecular FormulaC46H89NO7
Molecular Weight768.22 g/mol
Exact Mass767.66
IUPAC Name[3-[3-(dimethylamino)propoxycarbonyloxy]-13-octanoyloxytridecyl] 3-octylundecanoate
SMILESCCCCCCCCC(CCCCCCCC)CC(=O)OCCC(CCCCCCCCCCOC(=O)CCCCCCC)OC(=O)OCCCN(C)C
InChIInChI=1S/C46H89NO7/c1-6-9-12-15-22-26-32-42(33-27-23-16-13-10-7-2)41-45(49)52-40-36-43(54-46(50)53-39-31-37-47(4)5)34-28-24-19-17-18-20-25-30-38-51-44(48)35-29-21-14-11-8-3/h42-43H,6-41H2,1-5H3
InChIKeyJZMUDPGZRWUKIF-UHFFFAOYSA-N
XLogP13.32
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds41
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.22
LogP ≤ 513.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[3-[4-(dimethylamino)butoxycarbonyloxy]-13-octanoyloxytridecyl] 9-pentyltetradecanoate
CID 167133559
9-[3-(dimethylamino)propoxycarbonyloxy]nonadecyl hexanoate
CID 118168841
3-[3-(dimethylamino)propoxycarbonyloxy]pentadecyl 7-octanoyloxy-6-(octanoyloxymethyl)heptanoate
CID 118168804
[3-[3-(dimethylamino)propoxycarbonyloxy]-13-hydroxytridecyl] 9-pentyltetradecanoate
CID 118168932
[3-[3-(dimethylamino)propoxycarbonyloxy]-5-octyltridecyl] nonanoate
CID 154597125
3-[3-(dimethylamino)propoxycarbonyloxy]pentadecyl 7-(methoxymethyl)-8-octanoyloxyoctanoate
CID 166955048
4-[3-[3-(dimethylamino)propoxycarbonyloxy]-17-octanoyloxy-16-(octanoyloxymethyl)heptadecoxy]-4-oxobutanoic acid
CID 122651868
3-[3-(dimethylamino)propoxycarbonyloxy]pentadecyl (9E,12E)-octadeca-9,12-dienoate
CID 118168819
3-octylundecyl 7-[4-(dimethylamino)butanoyloxy]tetradecanoate
CID 166117799
4-octyldodecyl 6-[4-(dimethylamino)butanoyloxy]tridecanoate
CID 166117792
10-[7-[3-[3-(diethylamino)propoxycarbonyloxy]pentadecoxy]-7-oxoheptyl]nonadecanedioic acid
CID 175865021
10-[6-[3-[3-(diethylamino)propoxycarbonyloxy]pentadecoxy]-6-oxohexyl]nonadecanedioic acid;10-[5-[3-[3-(diethylamino)propoxycarbonyloxy]pentadecoxy]-5-oxopentyl]nonadecanedioic acid
CID 175960908

Frequently Asked Questions

What is the IUPAC name of [3-[3-(dimethylamino)propoxycarbonyloxy]-13-octanoyloxytridecyl] 3-octylundecanoate?
The IUPAC name of [3-[3-(dimethylamino)propoxycarbonyloxy]-13-octanoyloxytridecyl] 3-octylundecanoate (CID 118168848) is [3-[3-(dimethylamino)propoxycarbonyloxy]-13-octanoyloxytridecyl] 3-octylundecanoate.
What is the SMILES notation for [3-[3-(dimethylamino)propoxycarbonyloxy]-13-octanoyloxytridecyl] 3-octylundecanoate?
The canonical SMILES for [3-[3-(dimethylamino)propoxycarbonyloxy]-13-octanoyloxytridecyl] 3-octylundecanoate is CCCCCCCCC(CCCCCCCC)CC(=O)OCCC(CCCCCCCCCCOC(=O)CCCCCCC)OC(=O)OCCCN(C)C.
What is the InChIKey of [3-[3-(dimethylamino)propoxycarbonyloxy]-13-octanoyloxytridecyl] 3-octylundecanoate?
The InChIKey is JZMUDPGZRWUKIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H89NO7/c1-6-9-12-15-22-26-32-42(33-27-23-16-13-10-7-2)41-45(49)52-40-36-43(54-46(50)53-39-31-37-47(4)5)34-28-24-19-17-18-20-25-30-38-51-44(48)35-29-21-14-11-8-3/h42-43H,6-41H2,1-5H3.
What are the key properties of [3-[3-(dimethylamino)propoxycarbonyloxy]-13-octanoyloxytridecyl] 3-octylundecanoate?
[3-[3-(dimethylamino)propoxycarbonyloxy]-13-octanoyloxytridecyl] 3-octylundecanoate has a molecular weight of 768.22 g/mol, XLogP of 13.32, 41 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(dimethylamino)propoxycarbonyloxy]-13-octanoyloxytridecyl] 3-octylundecanoate is sourced from PubChem (CID 118168848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).