4-[3-[3-(dimethylamino)propoxycarbonyloxy]-17-octanoyloxy-16-(octanoyloxymethyl)heptadecoxy]-4-oxobutanoic acid

C44H81NO11 — CID 122651868

IUPAC4-[3-[3-(dimethylamino)propoxycarbonyloxy]-17-octanoyloxy-16-(octanoyloxymethyl)heptadecoxy]-4-oxobutanoic acid
SMILESCCCCCCCC(=O)OCC(CCCCCCCCCCCCC(CCOC(=O)CCC(=O)O)OC(=O)OCCCN(C)C)COC(=O)CCCCCCC
InChIInChI=1S/C44H81NO11/c1-5-7-9-17-23-28-41(48)54-36-38(37-55-42(49)29-24-18-10-8-6-2)26-21-19-15-13-11-12-14-16-20-22-27-39(32-35-52-43(50)31-30-40(46)47)56-44(51)53-34-25-33-45(3)4/h38-39H,5-37H2,1-4H3,(H,46,47)
InChIKeyXYWMWFYHCJCWGN-UHFFFAOYSA-N
MW800.13 g/mol
LogP10.36
Rot. Bonds40

About 4-[3-[3-(dimethylamino)propoxycarbonyloxy]-17-octanoyloxy-16-(octanoyloxymethyl)heptadecoxy]-4-oxobutanoic acid

4-[3-[3-(dimethylamino)propoxycarbonyloxy]-17-octanoyloxy-16-(octanoyloxymethyl)heptadecoxy]-4-oxobutanoic acid (PubChem CID 122651868) has the molecular formula C44H81NO11 and a molecular weight of 800.13 g/mol. Its IUPAC name is 4-[3-[3-(dimethylamino)propoxycarbonyloxy]-17-octanoyloxy-16-(octanoyloxymethyl)heptadecoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[3-[3-(dimethylamino)propoxycarbonyloxy]-17-octanoyloxy-16-(octanoyloxymethyl)heptadecoxy]-4-oxobutanoic acid
PubChem CID122651868
Molecular FormulaC44H81NO11
Molecular Weight800.13 g/mol
Exact Mass799.58
IUPAC Name4-[3-[3-(dimethylamino)propoxycarbonyloxy]-17-octanoyloxy-16-(octanoyloxymethyl)heptadecoxy]-4-oxobutanoic acid
SMILESCCCCCCCC(=O)OCC(CCCCCCCCCCCCC(CCOC(=O)CCC(=O)O)OC(=O)OCCCN(C)C)COC(=O)CCCCCCC
InChIInChI=1S/C44H81NO11/c1-5-7-9-17-23-28-41(48)54-36-38(37-55-42(49)29-24-18-10-8-6-2)26-21-19-15-13-11-12-14-16-20-22-27-39(32-35-52-43(50)31-30-40(46)47)56-44(51)53-34-25-33-45(3)4/h38-39H,5-37H2,1-4H3,(H,46,47)
InChIKeyXYWMWFYHCJCWGN-UHFFFAOYSA-N
XLogP10.36
TPSA154.97 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds40
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500800.13
LogP ≤ 510.36
H-Bond Donors ≤ 51
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'}

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Related Compounds

3-[3-(dimethylamino)propoxycarbonyloxy]pentadecyl 7-octanoyloxy-6-(octanoyloxymethyl)heptanoate
CID 118168804
3-[3-(dimethylamino)propoxycarbonyloxy]pentadecyl 7-(methoxymethyl)-8-octanoyloxyoctanoate
CID 166955048
[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
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
(4S)-4-[3-(dimethylamino)propoxycarbonyloxy]hexadecanoic acid
CID 125473253
3-[3-(dimethylamino)propoxycarbonyloxy]pentadecyl (9E,12E)-octadeca-9,12-dienoate
CID 118168819
10-[5-[4-[3-(diethylamino)propoxycarbonyloxy]hexadecoxy]-5-oxopentyl]nonadecanedioic acid
CID 175865053

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-(dimethylamino)propoxycarbonyloxy]-17-octanoyloxy-16-(octanoyloxymethyl)heptadecoxy]-4-oxobutanoic acid?
The IUPAC name of 4-[3-[3-(dimethylamino)propoxycarbonyloxy]-17-octanoyloxy-16-(octanoyloxymethyl)heptadecoxy]-4-oxobutanoic acid (CID 122651868) is 4-[3-[3-(dimethylamino)propoxycarbonyloxy]-17-octanoyloxy-16-(octanoyloxymethyl)heptadecoxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[3-[3-(dimethylamino)propoxycarbonyloxy]-17-octanoyloxy-16-(octanoyloxymethyl)heptadecoxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[3-[3-(dimethylamino)propoxycarbonyloxy]-17-octanoyloxy-16-(octanoyloxymethyl)heptadecoxy]-4-oxobutanoic acid is CCCCCCCC(=O)OCC(CCCCCCCCCCCCC(CCOC(=O)CCC(=O)O)OC(=O)OCCCN(C)C)COC(=O)CCCCCCC.
What is the InChIKey of 4-[3-[3-(dimethylamino)propoxycarbonyloxy]-17-octanoyloxy-16-(octanoyloxymethyl)heptadecoxy]-4-oxobutanoic acid?
The InChIKey is XYWMWFYHCJCWGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H81NO11/c1-5-7-9-17-23-28-41(48)54-36-38(37-55-42(49)29-24-18-10-8-6-2)26-21-19-15-13-11-12-14-16-20-22-27-39(32-35-52-43(50)31-30-40(46)47)56-44(51)53-34-25-33-45(3)4/h38-39H,5-37H2,1-4H3,(H,46,47).
What are the key properties of 4-[3-[3-(dimethylamino)propoxycarbonyloxy]-17-octanoyloxy-16-(octanoyloxymethyl)heptadecoxy]-4-oxobutanoic acid?
4-[3-[3-(dimethylamino)propoxycarbonyloxy]-17-octanoyloxy-16-(octanoyloxymethyl)heptadecoxy]-4-oxobutanoic acid has a molecular weight of 800.13 g/mol, XLogP of 10.36, 40 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-(dimethylamino)propoxycarbonyloxy]-17-octanoyloxy-16-(octanoyloxymethyl)heptadecoxy]-4-oxobutanoic acid is sourced from PubChem (CID 122651868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).