[3-[3-(dimethylamino)propoxycarbonyloxy]-13-hydroxytridecyl] 9-pentyltetradecanoate

C38H75NO6 — CID 118168932

IUPAC[3-[3-(dimethylamino)propoxycarbonyloxy]-13-hydroxytridecyl] 9-pentyltetradecanoate
SMILESCCCCCC(CCCCC)CCCCCCCC(=O)OCCC(CCCCCCCCCCO)OC(=O)OCCCN(C)C
InChIInChI=1S/C38H75NO6/c1-5-7-18-25-35(26-19-8-6-2)27-20-14-13-16-22-29-37(41)43-34-30-36(45-38(42)44-33-24-31-39(3)4)28-21-15-11-9-10-12-17-23-32-40/h35-36,40H,5-34H2,1-4H3
InChIKeyRADOHBOGNVADQA-UHFFFAOYSA-N
MW642.02 g/mol
LogP10.40
Rot. Bonds34

About [3-[3-(dimethylamino)propoxycarbonyloxy]-13-hydroxytridecyl] 9-pentyltetradecanoate

[3-[3-(dimethylamino)propoxycarbonyloxy]-13-hydroxytridecyl] 9-pentyltetradecanoate (PubChem CID 118168932) has the molecular formula C38H75NO6 and a molecular weight of 642.02 g/mol. Its IUPAC name is [3-[3-(dimethylamino)propoxycarbonyloxy]-13-hydroxytridecyl] 9-pentyltetradecanoate.

Molecular Properties

Compound Name[3-[3-(dimethylamino)propoxycarbonyloxy]-13-hydroxytridecyl] 9-pentyltetradecanoate
PubChem CID118168932
Molecular FormulaC38H75NO6
Molecular Weight642.02 g/mol
Exact Mass641.56
IUPAC Name[3-[3-(dimethylamino)propoxycarbonyloxy]-13-hydroxytridecyl] 9-pentyltetradecanoate
SMILESCCCCCC(CCCCC)CCCCCCCC(=O)OCCC(CCCCCCCCCCO)OC(=O)OCCCN(C)C
InChIInChI=1S/C38H75NO6/c1-5-7-18-25-35(26-19-8-6-2)27-20-14-13-16-22-29-37(41)43-34-30-36(45-38(42)44-33-24-31-39(3)4)28-21-15-11-9-10-12-17-23-32-40/h35-36,40H,5-34H2,1-4H3
InChIKeyRADOHBOGNVADQA-UHFFFAOYSA-N
XLogP10.40
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds34
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.02
LogP ≤ 510.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[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-octanoyloxytridecyl] 3-octylundecanoate
CID 118168848
9-[3-(dimethylamino)propoxycarbonyloxy]nonadecyl hexanoate
CID 118168841
[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-(dimethylamino)propyl [(4R)-1-hydroxyhexadecan-4-yl] carbonate
CID 125470560
3-[3-(dimethylamino)propoxycarbonyloxy]pentadecyl (9E,12E)-octadeca-9,12-dienoate
CID 118168819
8-[5-hydroxypentyl(8-octadecan-7-yloxycarbonyloxyoctyl)amino]octyl nonanoate
CID 176758936
3-octylundecyl 7-[4-(dimethylamino)butanoyloxy]tetradecanoate
CID 166117799
4-octyldodecyl 6-[4-(dimethylamino)butanoyloxy]tridecanoate
CID 166117792

Frequently Asked Questions

What is the IUPAC name of [3-[3-(dimethylamino)propoxycarbonyloxy]-13-hydroxytridecyl] 9-pentyltetradecanoate?
The IUPAC name of [3-[3-(dimethylamino)propoxycarbonyloxy]-13-hydroxytridecyl] 9-pentyltetradecanoate (CID 118168932) is [3-[3-(dimethylamino)propoxycarbonyloxy]-13-hydroxytridecyl] 9-pentyltetradecanoate.
What is the SMILES notation for [3-[3-(dimethylamino)propoxycarbonyloxy]-13-hydroxytridecyl] 9-pentyltetradecanoate?
The canonical SMILES for [3-[3-(dimethylamino)propoxycarbonyloxy]-13-hydroxytridecyl] 9-pentyltetradecanoate is CCCCCC(CCCCC)CCCCCCCC(=O)OCCC(CCCCCCCCCCO)OC(=O)OCCCN(C)C.
What is the InChIKey of [3-[3-(dimethylamino)propoxycarbonyloxy]-13-hydroxytridecyl] 9-pentyltetradecanoate?
The InChIKey is RADOHBOGNVADQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H75NO6/c1-5-7-18-25-35(26-19-8-6-2)27-20-14-13-16-22-29-37(41)43-34-30-36(45-38(42)44-33-24-31-39(3)4)28-21-15-11-9-10-12-17-23-32-40/h35-36,40H,5-34H2,1-4H3.
What are the key properties of [3-[3-(dimethylamino)propoxycarbonyloxy]-13-hydroxytridecyl] 9-pentyltetradecanoate?
[3-[3-(dimethylamino)propoxycarbonyloxy]-13-hydroxytridecyl] 9-pentyltetradecanoate has a molecular weight of 642.02 g/mol, XLogP of 10.40, 34 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(dimethylamino)propoxycarbonyloxy]-13-hydroxytridecyl] 9-pentyltetradecanoate is sourced from PubChem (CID 118168932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).