9-[3-(dimethylamino)propoxycarbonyloxy]nonadecyl hexanoate

C31H61NO5 — CID 118168841

IUPAC9-[3-(dimethylamino)propoxycarbonyloxy]nonadecyl hexanoate
SMILESCCCCCCCCCCC(CCCCCCCCOC(=O)CCCCC)OC(=O)OCCCN(C)C
InChIInChI=1S/C31H61NO5/c1-5-7-9-10-11-12-15-19-23-29(37-31(34)36-28-22-26-32(3)4)24-20-16-13-14-17-21-27-35-30(33)25-18-8-6-2/h29H,5-28H2,1-4H3
InChIKeyXIGLMAADSXWELZ-UHFFFAOYSA-N
MW527.83 g/mol
LogP8.84
Rot. Bonds27

About 9-[3-(dimethylamino)propoxycarbonyloxy]nonadecyl hexanoate

9-[3-(dimethylamino)propoxycarbonyloxy]nonadecyl hexanoate (PubChem CID 118168841) has the molecular formula C31H61NO5 and a molecular weight of 527.83 g/mol. Its IUPAC name is 9-[3-(dimethylamino)propoxycarbonyloxy]nonadecyl hexanoate.

Molecular Properties

Compound Name9-[3-(dimethylamino)propoxycarbonyloxy]nonadecyl hexanoate
PubChem CID118168841
Molecular FormulaC31H61NO5
Molecular Weight527.83 g/mol
Exact Mass527.45
IUPAC Name9-[3-(dimethylamino)propoxycarbonyloxy]nonadecyl hexanoate
SMILESCCCCCCCCCCC(CCCCCCCCOC(=O)CCCCC)OC(=O)OCCCN(C)C
InChIInChI=1S/C31H61NO5/c1-5-7-9-10-11-12-15-19-23-29(37-31(34)36-28-22-26-32(3)4)24-20-16-13-14-17-21-27-35-30(33)25-18-8-6-2/h29H,5-28H2,1-4H3
InChIKeyXIGLMAADSXWELZ-UHFFFAOYSA-N
XLogP8.84
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds27
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.83
LogP ≤ 58.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3-[3-(dimethylamino)propoxycarbonyloxy]-13-octanoyloxytridecyl] 3-octylundecanoate
CID 118168848
[3-[4-(dimethylamino)butoxycarbonyloxy]-13-octanoyloxytridecyl] 9-pentyltetradecanoate
CID 167133559
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 (9E,12E)-octadeca-9,12-dienoate
CID 118168819
3-[3-(dimethylamino)propoxycarbonyloxy]pentadecyl 7-(methoxymethyl)-8-octanoyloxyoctanoate
CID 166955048
heptacosan-9-yl 9-[3-(dimethylamino)propoxycarbonyloxy]decanoate
CID 118168927
(4S)-4-[3-(dimethylamino)propoxycarbonyloxy]hexadecanoic acid
CID 125473253
3-(dimethylamino)propyl [(4R)-1-hydroxyhexadecan-4-yl] carbonate
CID 125470560
4-[3-[3-(dimethylamino)propoxycarbonyloxy]-17-octanoyloxy-16-(octanoyloxymethyl)heptadecoxy]-4-oxobutanoic acid
CID 122651868
ditridecan-7-yl 10-[3-(dimethylamino)propyl-(3-hexoxy-3-oxopropyl)carbamoyl]oxynonadecanedioate
CID 176847483

Frequently Asked Questions

What is the IUPAC name of 9-[3-(dimethylamino)propoxycarbonyloxy]nonadecyl hexanoate?
The IUPAC name of 9-[3-(dimethylamino)propoxycarbonyloxy]nonadecyl hexanoate (CID 118168841) is 9-[3-(dimethylamino)propoxycarbonyloxy]nonadecyl hexanoate.
What is the SMILES notation for 9-[3-(dimethylamino)propoxycarbonyloxy]nonadecyl hexanoate?
The canonical SMILES for 9-[3-(dimethylamino)propoxycarbonyloxy]nonadecyl hexanoate is CCCCCCCCCCC(CCCCCCCCOC(=O)CCCCC)OC(=O)OCCCN(C)C.
What is the InChIKey of 9-[3-(dimethylamino)propoxycarbonyloxy]nonadecyl hexanoate?
The InChIKey is XIGLMAADSXWELZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H61NO5/c1-5-7-9-10-11-12-15-19-23-29(37-31(34)36-28-22-26-32(3)4)24-20-16-13-14-17-21-27-35-30(33)25-18-8-6-2/h29H,5-28H2,1-4H3.
What are the key properties of 9-[3-(dimethylamino)propoxycarbonyloxy]nonadecyl hexanoate?
9-[3-(dimethylamino)propoxycarbonyloxy]nonadecyl hexanoate has a molecular weight of 527.83 g/mol, XLogP of 8.84, 27 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-(dimethylamino)propoxycarbonyloxy]nonadecyl hexanoate is sourced from PubChem (CID 118168841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).