[3-[3-(dimethylamino)propoxycarbonyloxy]-5-octyltridecyl] nonanoate

C36H71NO5 — CID 154597125

IUPAC[3-[3-(dimethylamino)propoxycarbonyloxy]-5-octyltridecyl] nonanoate
SMILESCCCCCCCCC(=O)OCCC(CC(CCCCCCCC)CCCCCCCC)OC(=O)OCCCN(C)C
InChIInChI=1S/C36H71NO5/c1-6-9-12-15-18-21-25-33(26-22-19-16-13-10-7-2)32-34(42-36(39)41-30-24-29-37(4)5)28-31-40-35(38)27-23-20-17-14-11-8-3/h33-34H,6-32H2,1-5H3
InChIKeyILCAXFWPLMWTBP-UHFFFAOYSA-N
MW597.97 g/mol
LogP10.65
Rot. Bonds31

About [3-[3-(dimethylamino)propoxycarbonyloxy]-5-octyltridecyl] nonanoate

[3-[3-(dimethylamino)propoxycarbonyloxy]-5-octyltridecyl] nonanoate (PubChem CID 154597125) has the molecular formula C36H71NO5 and a molecular weight of 597.97 g/mol. Its IUPAC name is [3-[3-(dimethylamino)propoxycarbonyloxy]-5-octyltridecyl] nonanoate.

Molecular Properties

Compound Name[3-[3-(dimethylamino)propoxycarbonyloxy]-5-octyltridecyl] nonanoate
PubChem CID154597125
Molecular FormulaC36H71NO5
Molecular Weight597.97 g/mol
Exact Mass597.53
IUPAC Name[3-[3-(dimethylamino)propoxycarbonyloxy]-5-octyltridecyl] nonanoate
SMILESCCCCCCCCC(=O)OCCC(CC(CCCCCCCC)CCCCCCCC)OC(=O)OCCCN(C)C
InChIInChI=1S/C36H71NO5/c1-6-9-12-15-18-21-25-33(26-22-19-16-13-10-7-2)32-34(42-36(39)41-30-24-29-37(4)5)28-31-40-35(38)27-23-20-17-14-11-8-3/h33-34H,6-32H2,1-5H3
InChIKeyILCAXFWPLMWTBP-UHFFFAOYSA-N
XLogP10.65
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds31
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.97
LogP ≤ 510.65
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]pentadecyl 7-octanoyloxy-6-(octanoyloxymethyl)heptanoate
CID 118168804
[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]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
bis(4-pentylnonyl) 11-[6-(dimethylamino)hexyl]henicosanedioate
CID 167633857
1-O-(4-butylnonyl) 17-O-(4-pentylnonyl) 9-[4-(dimethylamino)butyl]heptadecanedioate
CID 170101276
4-octyldodecyl 6-[4-(dimethylamino)butanoyloxy]tridecanoate
CID 166117792
3-octylundecyl 7-[4-(dimethylamino)butanoyloxy]tetradecanoate
CID 166117799

Frequently Asked Questions

What is the IUPAC name of [3-[3-(dimethylamino)propoxycarbonyloxy]-5-octyltridecyl] nonanoate?
The IUPAC name of [3-[3-(dimethylamino)propoxycarbonyloxy]-5-octyltridecyl] nonanoate (CID 154597125) is [3-[3-(dimethylamino)propoxycarbonyloxy]-5-octyltridecyl] nonanoate.
What is the SMILES notation for [3-[3-(dimethylamino)propoxycarbonyloxy]-5-octyltridecyl] nonanoate?
The canonical SMILES for [3-[3-(dimethylamino)propoxycarbonyloxy]-5-octyltridecyl] nonanoate is CCCCCCCCC(=O)OCCC(CC(CCCCCCCC)CCCCCCCC)OC(=O)OCCCN(C)C.
What is the InChIKey of [3-[3-(dimethylamino)propoxycarbonyloxy]-5-octyltridecyl] nonanoate?
The InChIKey is ILCAXFWPLMWTBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H71NO5/c1-6-9-12-15-18-21-25-33(26-22-19-16-13-10-7-2)32-34(42-36(39)41-30-24-29-37(4)5)28-31-40-35(38)27-23-20-17-14-11-8-3/h33-34H,6-32H2,1-5H3.
What are the key properties of [3-[3-(dimethylamino)propoxycarbonyloxy]-5-octyltridecyl] nonanoate?
[3-[3-(dimethylamino)propoxycarbonyloxy]-5-octyltridecyl] nonanoate has a molecular weight of 597.97 g/mol, XLogP of 10.65, 31 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(dimethylamino)propoxycarbonyloxy]-5-octyltridecyl] nonanoate is sourced from PubChem (CID 154597125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).