3-[3-(dimethylamino)propoxycarbonyloxy]pentadecyl 7-octanoyloxy-6-(octanoyloxymethyl)heptanoate

C45H85NO9 — CID 118168804

IUPAC3-[3-(dimethylamino)propoxycarbonyloxy]pentadecyl 7-octanoyloxy-6-(octanoyloxymethyl)heptanoate
SMILESCCCCCCCCCCCCC(CCOC(=O)CCCCC(COC(=O)CCCCCCC)COC(=O)CCCCCCC)OC(=O)OCCCN(C)C
InChIInChI=1S/C45H85NO9/c1-6-9-12-15-16-17-18-19-22-23-30-41(55-45(50)52-36-28-35-46(4)5)34-37-51-42(47)33-27-26-29-40(38-53-43(48)31-24-20-13-10-7-2)39-54-44(49)32-25-21-14-11-8-3/h40-41H,6-39H2,1-5H3
InChIKeyIAQMVQGIKAAEBH-UHFFFAOYSA-N
MW784.17 g/mol
LogP11.69
Rot. Bonds40

About 3-[3-(dimethylamino)propoxycarbonyloxy]pentadecyl 7-octanoyloxy-6-(octanoyloxymethyl)heptanoate

3-[3-(dimethylamino)propoxycarbonyloxy]pentadecyl 7-octanoyloxy-6-(octanoyloxymethyl)heptanoate (PubChem CID 118168804) has the molecular formula C45H85NO9 and a molecular weight of 784.17 g/mol. Its IUPAC name is 3-[3-(dimethylamino)propoxycarbonyloxy]pentadecyl 7-octanoyloxy-6-(octanoyloxymethyl)heptanoate.

Molecular Properties

Compound Name3-[3-(dimethylamino)propoxycarbonyloxy]pentadecyl 7-octanoyloxy-6-(octanoyloxymethyl)heptanoate
PubChem CID118168804
Molecular FormulaC45H85NO9
Molecular Weight784.17 g/mol
Exact Mass783.62
IUPAC Name3-[3-(dimethylamino)propoxycarbonyloxy]pentadecyl 7-octanoyloxy-6-(octanoyloxymethyl)heptanoate
SMILESCCCCCCCCCCCCC(CCOC(=O)CCCCC(COC(=O)CCCCCCC)COC(=O)CCCCCCC)OC(=O)OCCCN(C)C
InChIInChI=1S/C45H85NO9/c1-6-9-12-15-16-17-18-19-22-23-30-41(55-45(50)52-36-28-35-46(4)5)34-37-51-42(47)33-27-26-29-40(38-53-43(48)31-24-20-13-10-7-2)39-54-44(49)32-25-21-14-11-8-3/h40-41H,6-39H2,1-5H3
InChIKeyIAQMVQGIKAAEBH-UHFFFAOYSA-N
XLogP11.69
TPSA117.67 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds40
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.17
LogP ≤ 511.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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-[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]-13-octanoyloxytridecyl] 3-octylundecanoate
CID 118168848
[3-[4-(dimethylamino)butoxycarbonyloxy]-13-octanoyloxytridecyl] 9-pentyltetradecanoate
CID 167133559
[3-[3-(dimethylamino)propoxycarbonyloxy]-13-hydroxytridecyl] 9-pentyltetradecanoate
CID 118168932
9-[3-(dimethylamino)propoxycarbonyloxy]nonadecyl hexanoate
CID 118168841
[3-[3-(dimethylamino)propoxycarbonyloxy]-5-octyltridecyl] nonanoate
CID 154597125
3-[3-(dimethylamino)propoxycarbonyloxy]pentadecyl (9E,12E)-octadeca-9,12-dienoate
CID 118168819
2-nonyldodecyl 8-[4-(dimethylamino)butanoyloxy]pentadecanoate
CID 171659230
4-octyldodecyl 6-[4-(dimethylamino)butanoyloxy]tridecanoate
CID 166117792
3-octylundecyl 7-[4-(dimethylamino)butanoyloxy]tetradecanoate
CID 166117799
9-O-[2-[4-(dimethylamino)butanoyloxy]-3-[6-(2-hexyldecoxy)-6-oxohexanoyl]oxypropyl] 1-O-nonyl nonanedioate
CID 170167084

Frequently Asked Questions

What is the IUPAC name of 3-[3-(dimethylamino)propoxycarbonyloxy]pentadecyl 7-octanoyloxy-6-(octanoyloxymethyl)heptanoate?
The IUPAC name of 3-[3-(dimethylamino)propoxycarbonyloxy]pentadecyl 7-octanoyloxy-6-(octanoyloxymethyl)heptanoate (CID 118168804) is 3-[3-(dimethylamino)propoxycarbonyloxy]pentadecyl 7-octanoyloxy-6-(octanoyloxymethyl)heptanoate.
What is the SMILES notation for 3-[3-(dimethylamino)propoxycarbonyloxy]pentadecyl 7-octanoyloxy-6-(octanoyloxymethyl)heptanoate?
The canonical SMILES for 3-[3-(dimethylamino)propoxycarbonyloxy]pentadecyl 7-octanoyloxy-6-(octanoyloxymethyl)heptanoate is CCCCCCCCCCCCC(CCOC(=O)CCCCC(COC(=O)CCCCCCC)COC(=O)CCCCCCC)OC(=O)OCCCN(C)C.
What is the InChIKey of 3-[3-(dimethylamino)propoxycarbonyloxy]pentadecyl 7-octanoyloxy-6-(octanoyloxymethyl)heptanoate?
The InChIKey is IAQMVQGIKAAEBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H85NO9/c1-6-9-12-15-16-17-18-19-22-23-30-41(55-45(50)52-36-28-35-46(4)5)34-37-51-42(47)33-27-26-29-40(38-53-43(48)31-24-20-13-10-7-2)39-54-44(49)32-25-21-14-11-8-3/h40-41H,6-39H2,1-5H3.
What are the key properties of 3-[3-(dimethylamino)propoxycarbonyloxy]pentadecyl 7-octanoyloxy-6-(octanoyloxymethyl)heptanoate?
3-[3-(dimethylamino)propoxycarbonyloxy]pentadecyl 7-octanoyloxy-6-(octanoyloxymethyl)heptanoate has a molecular weight of 784.17 g/mol, XLogP of 11.69, 40 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(dimethylamino)propoxycarbonyloxy]pentadecyl 7-octanoyloxy-6-(octanoyloxymethyl)heptanoate is sourced from PubChem (CID 118168804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).