8-O-(2-butyloctyl) 1-O-[[3-(4,4-dioctoxybutanoyloxymethyl)-5-(hydroxymethyl)phenyl]methyl] octanedioate

C49H86O9 — CID 164591037

IUPAC8-O-(2-butyloctyl) 1-O-[[3-(4,4-dioctoxybutanoyloxymethyl)-5-(hydroxymethyl)phenyl]methyl] octanedioate
SMILESCCCCCCCCOC(CCC(=O)OCc1cc(CO)cc(COC(=O)CCCCCCC(=O)OCC(CCCC)CCCCCC)c1)OCCCCCCCC
InChIInChI=1S/C49H86O9/c1-5-9-13-16-20-25-33-54-49(55-34-26-21-17-14-10-6-2)32-31-48(53)58-41-45-36-43(38-50)35-44(37-45)40-57-47(52)30-24-19-18-23-29-46(51)56-39-42(27-12-8-4)28-22-15-11-7-3/h35-37,42,49-50H,5-34,38-41H2,1-4H3
InChIKeyAGGJRLKFZGVUCP-UHFFFAOYSA-N
MW819.22 g/mol
LogP12.79
Rot. Bonds41

About 8-O-(2-butyloctyl) 1-O-[[3-(4,4-dioctoxybutanoyloxymethyl)-5-(hydroxymethyl)phenyl]methyl] octanedioate

8-O-(2-butyloctyl) 1-O-[[3-(4,4-dioctoxybutanoyloxymethyl)-5-(hydroxymethyl)phenyl]methyl] octanedioate (PubChem CID 164591037) has the molecular formula C49H86O9 and a molecular weight of 819.22 g/mol. Its IUPAC name is 8-O-(2-butyloctyl) 1-O-[[3-(4,4-dioctoxybutanoyloxymethyl)-5-(hydroxymethyl)phenyl]methyl] octanedioate.

Molecular Properties

Compound Name8-O-(2-butyloctyl) 1-O-[[3-(4,4-dioctoxybutanoyloxymethyl)-5-(hydroxymethyl)phenyl]methyl] octanedioate
PubChem CID164591037
Molecular FormulaC49H86O9
Molecular Weight819.22 g/mol
Exact Mass818.63
IUPAC Name8-O-(2-butyloctyl) 1-O-[[3-(4,4-dioctoxybutanoyloxymethyl)-5-(hydroxymethyl)phenyl]methyl] octanedioate
SMILESCCCCCCCCOC(CCC(=O)OCc1cc(CO)cc(COC(=O)CCCCCCC(=O)OCC(CCCC)CCCCCC)c1)OCCCCCCCC
InChIInChI=1S/C49H86O9/c1-5-9-13-16-20-25-33-54-49(55-34-26-21-17-14-10-6-2)32-31-48(53)58-41-45-36-43(38-50)35-44(37-45)40-57-47(52)30-24-19-18-23-29-46(51)56-39-42(27-12-8-4)28-22-15-11-7-3/h35-37,42,49-50H,5-34,38-41H2,1-4H3
InChIKeyAGGJRLKFZGVUCP-UHFFFAOYSA-N
XLogP12.79
TPSA117.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds41
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.22
LogP ≤ 512.79
H-Bond Donors ≤ 51
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'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 8-O-(2-butyloctyl) 1-O-[[3-(4,4-dioctoxybutanoyloxymethyl)-5-(hydroxymethyl)phenyl]methyl] octanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-O-[[3-(4,4-dioctoxybutanoyloxymethyl)-5-(hydroxymethyl)phenyl]methyl] 9-O-undecan-2-yl nonanedioate
CID 164591025
[3-decyl-5-(hydroxymethyl)phenyl]methyl 4,4-dioctoxybutanoate
CID 174147219
6-O-[2-(4,4-dioctoxybutanoyloxymethyl)-3-hydroxypropyl] 1-O-(3-hexylnonyl) hexanedioate
CID 175983049
1-O-[[3-(4,4-dioctoxybutanoyloxymethyl)-5-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyloxymethyl]phenyl]methyl] 6-O-(2-hexyldecyl) hexanedioate
CID 164591054
12-O-[2-(4,4-dioctoxybutanoyloxymethyl)-3-hydroxypropyl] 1-O-pentyl dodecanedioate
CID 155246040
[(2R)-2-hexadecylicosyl] octanoate
CID 98094426
2-tetradecyloctadecyl hexadecanoate
CID 3023956
[(2S)-2-octyldodecyl] octadecanoate
CID 73415853
2-hexyldecyl hexadecanoate
CID 3017919
2-octyldodecyl docosanoate
CID 22623513
[3-[3-(diethylamino)propoxycarbonyloxymethyl]-5-(4,4-dioctoxybutanoyloxymethyl)phenyl]methyl (9Z,12Z)-octadeca-9,12-dienoate
CID 164591317
[2-(4,4-dioctoxybutanoyloxymethyl)-3-(hydroxyamino)propyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 162764272

Frequently Asked Questions

What is the IUPAC name of 8-O-(2-butyloctyl) 1-O-[[3-(4,4-dioctoxybutanoyloxymethyl)-5-(hydroxymethyl)phenyl]methyl] octanedioate?
The IUPAC name of 8-O-(2-butyloctyl) 1-O-[[3-(4,4-dioctoxybutanoyloxymethyl)-5-(hydroxymethyl)phenyl]methyl] octanedioate (CID 164591037) is 8-O-(2-butyloctyl) 1-O-[[3-(4,4-dioctoxybutanoyloxymethyl)-5-(hydroxymethyl)phenyl]methyl] octanedioate.
What is the SMILES notation for 8-O-(2-butyloctyl) 1-O-[[3-(4,4-dioctoxybutanoyloxymethyl)-5-(hydroxymethyl)phenyl]methyl] octanedioate?
The canonical SMILES for 8-O-(2-butyloctyl) 1-O-[[3-(4,4-dioctoxybutanoyloxymethyl)-5-(hydroxymethyl)phenyl]methyl] octanedioate is CCCCCCCCOC(CCC(=O)OCc1cc(CO)cc(COC(=O)CCCCCCC(=O)OCC(CCCC)CCCCCC)c1)OCCCCCCCC.
What is the InChIKey of 8-O-(2-butyloctyl) 1-O-[[3-(4,4-dioctoxybutanoyloxymethyl)-5-(hydroxymethyl)phenyl]methyl] octanedioate?
The InChIKey is AGGJRLKFZGVUCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H86O9/c1-5-9-13-16-20-25-33-54-49(55-34-26-21-17-14-10-6-2)32-31-48(53)58-41-45-36-43(38-50)35-44(37-45)40-57-47(52)30-24-19-18-23-29-46(51)56-39-42(27-12-8-4)28-22-15-11-7-3/h35-37,42,49-50H,5-34,38-41H2,1-4H3.
What are the key properties of 8-O-(2-butyloctyl) 1-O-[[3-(4,4-dioctoxybutanoyloxymethyl)-5-(hydroxymethyl)phenyl]methyl] octanedioate?
8-O-(2-butyloctyl) 1-O-[[3-(4,4-dioctoxybutanoyloxymethyl)-5-(hydroxymethyl)phenyl]methyl] octanedioate has a molecular weight of 819.22 g/mol, XLogP of 12.79, 41 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-O-(2-butyloctyl) 1-O-[[3-(4,4-dioctoxybutanoyloxymethyl)-5-(hydroxymethyl)phenyl]methyl] octanedioate is sourced from PubChem (CID 164591037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).