[3-[4-(dimethylamino)butoxycarbonyloxy]-13-octanoyloxytridecyl] 9-pentyltetradecanoate

C47H91NO7 — CID 167133559

IUPAC[3-[4-(dimethylamino)butoxycarbonyloxy]-13-octanoyloxytridecyl] 9-pentyltetradecanoate
SMILESCCCCCCCC(=O)OCCCCCCCCCCC(CCOC(=O)CCCCCCCC(CCCCC)CCCCC)OC(=O)OCCCCN(C)C
InChIInChI=1S/C47H91NO7/c1-6-9-12-18-27-36-45(49)52-40-30-22-16-14-13-15-20-26-35-44(55-47(51)54-41-31-29-39-48(4)5)38-42-53-46(50)37-28-21-17-19-25-34-43(32-23-10-7-2)33-24-11-8-3/h43-44H,6-42H2,1-5H3
InChIKeyXUJQYEMQTJUNFT-UHFFFAOYSA-N
MW782.24 g/mol
LogP13.71
Rot. Bonds42

About [3-[4-(dimethylamino)butoxycarbonyloxy]-13-octanoyloxytridecyl] 9-pentyltetradecanoate

[3-[4-(dimethylamino)butoxycarbonyloxy]-13-octanoyloxytridecyl] 9-pentyltetradecanoate (PubChem CID 167133559) has the molecular formula C47H91NO7 and a molecular weight of 782.24 g/mol. Its IUPAC name is [3-[4-(dimethylamino)butoxycarbonyloxy]-13-octanoyloxytridecyl] 9-pentyltetradecanoate.

Molecular Properties

Compound Name[3-[4-(dimethylamino)butoxycarbonyloxy]-13-octanoyloxytridecyl] 9-pentyltetradecanoate
PubChem CID167133559
Molecular FormulaC47H91NO7
Molecular Weight782.24 g/mol
Exact Mass781.68
IUPAC Name[3-[4-(dimethylamino)butoxycarbonyloxy]-13-octanoyloxytridecyl] 9-pentyltetradecanoate
SMILESCCCCCCCC(=O)OCCCCCCCCCCC(CCOC(=O)CCCCCCCC(CCCCC)CCCCC)OC(=O)OCCCCN(C)C
InChIInChI=1S/C47H91NO7/c1-6-9-12-18-27-36-45(49)52-40-30-22-16-14-13-15-20-26-35-44(55-47(51)54-41-31-29-39-48(4)5)38-42-53-46(50)37-28-21-17-19-25-34-43(32-23-10-7-2)33-24-11-8-3/h43-44H,6-42H2,1-5H3
InChIKeyXUJQYEMQTJUNFT-UHFFFAOYSA-N
XLogP13.71
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds42
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.24
LogP ≤ 513.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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]-13-octanoyloxytridecyl] 3-octylundecanoate
CID 118168848
[3-[3-(dimethylamino)propoxycarbonyloxy]-13-hydroxytridecyl] 9-pentyltetradecanoate
CID 118168932
9-[3-(dimethylamino)propoxycarbonyloxy]nonadecyl hexanoate
CID 118168841
3-[3-(dimethylamino)propoxycarbonyloxy]pentadecyl 7-octanoyloxy-6-(octanoyloxymethyl)heptanoate
CID 118168804
[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-octylundecyl 7-[4-(dimethylamino)butanoyloxy]tetradecanoate
CID 166117799
4-octyldodecyl 6-[4-(dimethylamino)butanoyloxy]tridecanoate
CID 166117792
bis(4-pentylnonyl) 11-[6-(dimethylamino)hexyl]henicosanedioate
CID 167633857
[9-[2-(dimethylamino)ethoxycarbonyloxy]-17-(3-pentyloctoxycarbonyloxy)heptadecyl] undecan-6-yl carbonate
CID 169026426
1-O-(4-butylnonyl) 17-O-(4-pentylnonyl) 9-[4-(dimethylamino)butyl]heptadecanedioate
CID 170101276

Frequently Asked Questions

What is the IUPAC name of [3-[4-(dimethylamino)butoxycarbonyloxy]-13-octanoyloxytridecyl] 9-pentyltetradecanoate?
The IUPAC name of [3-[4-(dimethylamino)butoxycarbonyloxy]-13-octanoyloxytridecyl] 9-pentyltetradecanoate (CID 167133559) is [3-[4-(dimethylamino)butoxycarbonyloxy]-13-octanoyloxytridecyl] 9-pentyltetradecanoate.
What is the SMILES notation for [3-[4-(dimethylamino)butoxycarbonyloxy]-13-octanoyloxytridecyl] 9-pentyltetradecanoate?
The canonical SMILES for [3-[4-(dimethylamino)butoxycarbonyloxy]-13-octanoyloxytridecyl] 9-pentyltetradecanoate is CCCCCCCC(=O)OCCCCCCCCCCC(CCOC(=O)CCCCCCCC(CCCCC)CCCCC)OC(=O)OCCCCN(C)C.
What is the InChIKey of [3-[4-(dimethylamino)butoxycarbonyloxy]-13-octanoyloxytridecyl] 9-pentyltetradecanoate?
The InChIKey is XUJQYEMQTJUNFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H91NO7/c1-6-9-12-18-27-36-45(49)52-40-30-22-16-14-13-15-20-26-35-44(55-47(51)54-41-31-29-39-48(4)5)38-42-53-46(50)37-28-21-17-19-25-34-43(32-23-10-7-2)33-24-11-8-3/h43-44H,6-42H2,1-5H3.
What are the key properties of [3-[4-(dimethylamino)butoxycarbonyloxy]-13-octanoyloxytridecyl] 9-pentyltetradecanoate?
[3-[4-(dimethylamino)butoxycarbonyloxy]-13-octanoyloxytridecyl] 9-pentyltetradecanoate has a molecular weight of 782.24 g/mol, XLogP of 13.71, 42 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(dimethylamino)butoxycarbonyloxy]-13-octanoyloxytridecyl] 9-pentyltetradecanoate is sourced from PubChem (CID 167133559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).