[11-[2-[2-hexyldecanoyl(methyl)amino]acetyl]oxy-6-oxoundecyl] 3-hexylundecanoate

C47H89NO6 — CID 171487524

IUPAC[11-[2-[2-hexyldecanoyl(methyl)amino]acetyl]oxy-6-oxoundecyl] 3-hexylundecanoate
SMILESCCCCCCCCC(CCCCCC)CC(=O)OCCCCCC(=O)CCCCCOC(=O)CN(C)C(=O)C(CCCCCC)CCCCCCCC
InChIInChI=1S/C47H89NO6/c1-6-10-14-18-20-25-33-42(32-24-16-12-8-3)40-45(50)53-38-30-22-28-36-44(49)37-29-23-31-39-54-46(51)41-48(5)47(52)43(34-26-17-13-9-4)35-27-21-19-15-11-7-2/h42-43H,6-41H2,1-5H3
InChIKeyYJKHFTPKKQJTNO-UHFFFAOYSA-N
MW764.23 g/mol
LogP13.29
Rot. Bonds41

About [11-[2-[2-hexyldecanoyl(methyl)amino]acetyl]oxy-6-oxoundecyl] 3-hexylundecanoate

[11-[2-[2-hexyldecanoyl(methyl)amino]acetyl]oxy-6-oxoundecyl] 3-hexylundecanoate (PubChem CID 171487524) has the molecular formula C47H89NO6 and a molecular weight of 764.23 g/mol. Its IUPAC name is [11-[2-[2-hexyldecanoyl(methyl)amino]acetyl]oxy-6-oxoundecyl] 3-hexylundecanoate.

Molecular Properties

Compound Name[11-[2-[2-hexyldecanoyl(methyl)amino]acetyl]oxy-6-oxoundecyl] 3-hexylundecanoate
PubChem CID171487524
Molecular FormulaC47H89NO6
Molecular Weight764.23 g/mol
Exact Mass763.67
IUPAC Name[11-[2-[2-hexyldecanoyl(methyl)amino]acetyl]oxy-6-oxoundecyl] 3-hexylundecanoate
SMILESCCCCCCCCC(CCCCCC)CC(=O)OCCCCCC(=O)CCCCCOC(=O)CN(C)C(=O)C(CCCCCC)CCCCCCCC
InChIInChI=1S/C47H89NO6/c1-6-10-14-18-20-25-33-42(32-24-16-12-8-3)40-45(50)53-38-30-22-28-36-44(49)37-29-23-31-39-54-46(51)41-48(5)47(52)43(34-26-17-13-9-4)35-27-21-19-15-11-7-2/h42-43H,6-41H2,1-5H3
InChIKeyYJKHFTPKKQJTNO-UHFFFAOYSA-N
XLogP13.29
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds41
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.23
LogP ≤ 513.29
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

13-heptanoyloxytridecyl 3-heptyldecanoate
CID 174194530
nonyl 3-butyloctadecanoate
CID 175017137
azane;octyl 3-octylundecanoate
CID 175071049
butyl 3-dodecylheptadecanoate
CID 23148765
3-(dimethylamino)propyl 12-(3-pentyloctanoyloxy)-2-[8-(3-pentyloctanoyloxy)octyl]dodecanoate
CID 118403754
dioctyl 3-ethyltridecanedioate
CID 87117223
[11-[2-[2-hexyldecanoyl(methyl)amino]acetyl]oxy-6-[4-hydroxybutyl(methyl)amino]undecyl] 2-hexyldecanoate
CID 171487511
pentadecyl 2-[hexanoyl(methyl)amino]acetate
CID 91692238
octadecyl 2-[methyl(tetradecanoyl)amino]acetate
CID 141251537
bis(3-pentyloctyl) 6-oxohexadecanedioate
CID 168798921
6-O-[2-[4-(dimethylamino)butanoyloxymethyl]-3-(3-pentyloctanoyloxy)-2-(3-pentyloctanoyloxymethyl)propyl] 1-O-octyl hexanedioate
CID 170176272
octadecyl 2-[methoxycarbonyl(methyl)amino]acetate
CID 91703023

Frequently Asked Questions

What is the IUPAC name of [11-[2-[2-hexyldecanoyl(methyl)amino]acetyl]oxy-6-oxoundecyl] 3-hexylundecanoate?
The IUPAC name of [11-[2-[2-hexyldecanoyl(methyl)amino]acetyl]oxy-6-oxoundecyl] 3-hexylundecanoate (CID 171487524) is [11-[2-[2-hexyldecanoyl(methyl)amino]acetyl]oxy-6-oxoundecyl] 3-hexylundecanoate.
What is the SMILES notation for [11-[2-[2-hexyldecanoyl(methyl)amino]acetyl]oxy-6-oxoundecyl] 3-hexylundecanoate?
The canonical SMILES for [11-[2-[2-hexyldecanoyl(methyl)amino]acetyl]oxy-6-oxoundecyl] 3-hexylundecanoate is CCCCCCCCC(CCCCCC)CC(=O)OCCCCCC(=O)CCCCCOC(=O)CN(C)C(=O)C(CCCCCC)CCCCCCCC.
What is the InChIKey of [11-[2-[2-hexyldecanoyl(methyl)amino]acetyl]oxy-6-oxoundecyl] 3-hexylundecanoate?
The InChIKey is YJKHFTPKKQJTNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H89NO6/c1-6-10-14-18-20-25-33-42(32-24-16-12-8-3)40-45(50)53-38-30-22-28-36-44(49)37-29-23-31-39-54-46(51)41-48(5)47(52)43(34-26-17-13-9-4)35-27-21-19-15-11-7-2/h42-43H,6-41H2,1-5H3.
What are the key properties of [11-[2-[2-hexyldecanoyl(methyl)amino]acetyl]oxy-6-oxoundecyl] 3-hexylundecanoate?
[11-[2-[2-hexyldecanoyl(methyl)amino]acetyl]oxy-6-oxoundecyl] 3-hexylundecanoate has a molecular weight of 764.23 g/mol, XLogP of 13.29, 41 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [11-[2-[2-hexyldecanoyl(methyl)amino]acetyl]oxy-6-oxoundecyl] 3-hexylundecanoate is sourced from PubChem (CID 171487524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).