4-[3-[4-(dimethylamino)butoxy]-2-[4-(2-hexyloctanoyloxy)butoxymethyl]-2-methyl-3-oxopropoxy]butyl 2-hexyloctanoate

C47H91NO8 — CID 178085023

IUPAC4-[3-[4-(dimethylamino)butoxy]-2-[4-(2-hexyloctanoyloxy)butoxymethyl]-2-methyl-3-oxopropoxy]butyl 2-hexyloctanoate
SMILESCCCCCCC(CCCCCC)C(=O)OCCCCOCC(C)(COCCCCOC(=O)C(CCCCCC)CCCCCC)C(=O)OCCCCN(C)C
InChIInChI=1S/C47H91NO8/c1-8-12-16-20-30-42(31-21-17-13-9-2)44(49)54-37-28-26-35-52-40-47(5,46(51)56-39-25-24-34-48(6)7)41-53-36-27-29-38-55-45(50)43(32-22-18-14-10-3)33-23-19-15-11-4/h42-43H,8-41H2,1-7H3
InChIKeyLNTCPHGVIJKMMC-UHFFFAOYSA-N
MW798.24 g/mol
LogP11.67
Rot. Bonds42

About 4-[3-[4-(dimethylamino)butoxy]-2-[4-(2-hexyloctanoyloxy)butoxymethyl]-2-methyl-3-oxopropoxy]butyl 2-hexyloctanoate

4-[3-[4-(dimethylamino)butoxy]-2-[4-(2-hexyloctanoyloxy)butoxymethyl]-2-methyl-3-oxopropoxy]butyl 2-hexyloctanoate (PubChem CID 178085023) has the molecular formula C47H91NO8 and a molecular weight of 798.24 g/mol. Its IUPAC name is 4-[3-[4-(dimethylamino)butoxy]-2-[4-(2-hexyloctanoyloxy)butoxymethyl]-2-methyl-3-oxopropoxy]butyl 2-hexyloctanoate.

Molecular Properties

Compound Name4-[3-[4-(dimethylamino)butoxy]-2-[4-(2-hexyloctanoyloxy)butoxymethyl]-2-methyl-3-oxopropoxy]butyl 2-hexyloctanoate
PubChem CID178085023
Molecular FormulaC47H91NO8
Molecular Weight798.24 g/mol
Exact Mass797.67
IUPAC Name4-[3-[4-(dimethylamino)butoxy]-2-[4-(2-hexyloctanoyloxy)butoxymethyl]-2-methyl-3-oxopropoxy]butyl 2-hexyloctanoate
SMILESCCCCCCC(CCCCCC)C(=O)OCCCCOCC(C)(COCCCCOC(=O)C(CCCCCC)CCCCCC)C(=O)OCCCCN(C)C
InChIInChI=1S/C47H91NO8/c1-8-12-16-20-30-42(31-21-17-13-9-2)44(49)54-37-28-26-35-52-40-47(5,46(51)56-39-25-24-34-48(6)7)41-53-36-27-29-38-55-45(50)43(32-22-18-14-10-3)33-23-19-15-11-4/h42-43H,8-41H2,1-7H3
InChIKeyLNTCPHGVIJKMMC-UHFFFAOYSA-N
XLogP11.67
TPSA100.60 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds42
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.24
LogP ≤ 511.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[3-[4-(dimethylamino)butoxy]-2-[4-(2-hexyloctanoyloxy)butoxymethyl]-2-methyl-3-oxopropoxy]butyl 2-hexyloctanoate with MolForge

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Related Compounds

4-[3-[4-(dipropylamino)butoxy]-2-[4-(2-hexyloctanoyloxy)butoxymethyl]-2-methyl-3-oxopropoxy]butyl 2-hexyloctanoate
CID 178085034
3-(dimethylamino)propyl 2-butyloctanoate
CID 139372197
9-[4-(dimethylamino)butoxy-[9-(2-hexyldecanoyloxy)nonyl]amino]nonyl 2-hexyldecanoate
CID 134498199
6-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethyl-[6-(2-pentyldecanoyloxy)hexyl]amino]hexyl 2-pentyldecanoate
CID 168892132
3-(dimethylamino)propyl 2-butylheptanoate
CID 90858053
9-[2-(dimethylamino)ethyl-[9-(2-hexyldecanoyloxy)nonyl]amino]nonyl 2-hexyldodecanoate
CID 167404985
[10-[3-(dimethylamino)propyl-heptylcarbamoyl]-19-(2-hexyloctanoyloxy)nonadecyl] 2-hexyloctanoate
CID 164934108
decyl 2-hexylpentadecanoate
CID 175318740
decyl 2-octyltetradecanoate
CID 87368194
tridecyl 2-hexadecylicosanoate
CID 159510432
hexadecyl 2-hexylicosanoate
CID 87088758
undecyl 2-heptyltridecanoate
CID 174740301

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(dimethylamino)butoxy]-2-[4-(2-hexyloctanoyloxy)butoxymethyl]-2-methyl-3-oxopropoxy]butyl 2-hexyloctanoate?
The IUPAC name of 4-[3-[4-(dimethylamino)butoxy]-2-[4-(2-hexyloctanoyloxy)butoxymethyl]-2-methyl-3-oxopropoxy]butyl 2-hexyloctanoate (CID 178085023) is 4-[3-[4-(dimethylamino)butoxy]-2-[4-(2-hexyloctanoyloxy)butoxymethyl]-2-methyl-3-oxopropoxy]butyl 2-hexyloctanoate.
What is the SMILES notation for 4-[3-[4-(dimethylamino)butoxy]-2-[4-(2-hexyloctanoyloxy)butoxymethyl]-2-methyl-3-oxopropoxy]butyl 2-hexyloctanoate?
The canonical SMILES for 4-[3-[4-(dimethylamino)butoxy]-2-[4-(2-hexyloctanoyloxy)butoxymethyl]-2-methyl-3-oxopropoxy]butyl 2-hexyloctanoate is CCCCCCC(CCCCCC)C(=O)OCCCCOCC(C)(COCCCCOC(=O)C(CCCCCC)CCCCCC)C(=O)OCCCCN(C)C.
What is the InChIKey of 4-[3-[4-(dimethylamino)butoxy]-2-[4-(2-hexyloctanoyloxy)butoxymethyl]-2-methyl-3-oxopropoxy]butyl 2-hexyloctanoate?
The InChIKey is LNTCPHGVIJKMMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H91NO8/c1-8-12-16-20-30-42(31-21-17-13-9-2)44(49)54-37-28-26-35-52-40-47(5,46(51)56-39-25-24-34-48(6)7)41-53-36-27-29-38-55-45(50)43(32-22-18-14-10-3)33-23-19-15-11-4/h42-43H,8-41H2,1-7H3.
What are the key properties of 4-[3-[4-(dimethylamino)butoxy]-2-[4-(2-hexyloctanoyloxy)butoxymethyl]-2-methyl-3-oxopropoxy]butyl 2-hexyloctanoate?
4-[3-[4-(dimethylamino)butoxy]-2-[4-(2-hexyloctanoyloxy)butoxymethyl]-2-methyl-3-oxopropoxy]butyl 2-hexyloctanoate has a molecular weight of 798.24 g/mol, XLogP of 11.67, 42 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(dimethylamino)butoxy]-2-[4-(2-hexyloctanoyloxy)butoxymethyl]-2-methyl-3-oxopropoxy]butyl 2-hexyloctanoate is sourced from PubChem (CID 178085023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).