1-O-[[3-(4,4-dioctoxybutanoyloxymethyl)-5-(hydroxymethyl)phenyl]methyl] 9-O-undecan-2-yl nonanedioate

C49H86O9 — CID 164591025

IUPAC1-O-[[3-(4,4-dioctoxybutanoyloxymethyl)-5-(hydroxymethyl)phenyl]methyl] 9-O-undecan-2-yl nonanedioate
SMILESCCCCCCCCCC(C)OC(=O)CCCCCCCC(=O)OCc1cc(CO)cc(COC(=O)CCC(OCCCCCCCC)OCCCCCCCC)c1
InChIInChI=1S/C49H86O9/c1-5-8-11-14-17-19-24-29-42(4)58-48(53)31-26-21-18-20-25-30-46(51)56-40-44-36-43(39-50)37-45(38-44)41-57-47(52)32-33-49(54-34-27-22-15-12-9-6-2)55-35-28-23-16-13-10-7-3/h36-38,42,49-50H,5-35,39-41H2,1-4H3
InChIKeyUVBDDPBXMNLZQB-UHFFFAOYSA-N
MW819.22 g/mol
LogP12.93
Rot. Bonds41

About 1-O-[[3-(4,4-dioctoxybutanoyloxymethyl)-5-(hydroxymethyl)phenyl]methyl] 9-O-undecan-2-yl nonanedioate

1-O-[[3-(4,4-dioctoxybutanoyloxymethyl)-5-(hydroxymethyl)phenyl]methyl] 9-O-undecan-2-yl nonanedioate (PubChem CID 164591025) has the molecular formula C49H86O9 and a molecular weight of 819.22 g/mol. Its IUPAC name is 1-O-[[3-(4,4-dioctoxybutanoyloxymethyl)-5-(hydroxymethyl)phenyl]methyl] 9-O-undecan-2-yl nonanedioate.

Molecular Properties

Compound Name1-O-[[3-(4,4-dioctoxybutanoyloxymethyl)-5-(hydroxymethyl)phenyl]methyl] 9-O-undecan-2-yl nonanedioate
PubChem CID164591025
Molecular FormulaC49H86O9
Molecular Weight819.22 g/mol
Exact Mass818.63
IUPAC Name1-O-[[3-(4,4-dioctoxybutanoyloxymethyl)-5-(hydroxymethyl)phenyl]methyl] 9-O-undecan-2-yl nonanedioate
SMILESCCCCCCCCCC(C)OC(=O)CCCCCCCC(=O)OCc1cc(CO)cc(COC(=O)CCC(OCCCCCCCC)OCCCCCCCC)c1
InChIInChI=1S/C49H86O9/c1-5-8-11-14-17-19-24-29-42(4)58-48(53)31-26-21-18-20-25-30-46(51)56-40-44-36-43(39-50)37-45(38-44)41-57-47(52)32-33-49(54-34-27-22-15-12-9-6-2)55-35-28-23-16-13-10-7-3/h36-38,42,49-50H,5-35,39-41H2,1-4H3
InChIKeyUVBDDPBXMNLZQB-UHFFFAOYSA-N
XLogP12.93
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 ≤ 512.93
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 1-O-[[3-(4,4-dioctoxybutanoyloxymethyl)-5-(hydroxymethyl)phenyl]methyl] 9-O-undecan-2-yl nonanedioate 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

8-O-(2-butyloctyl) 1-O-[[3-(4,4-dioctoxybutanoyloxymethyl)-5-(hydroxymethyl)phenyl]methyl] octanedioate
CID 164591037
[3-decyl-5-(hydroxymethyl)phenyl]methyl 4,4-dioctoxybutanoate
CID 174147219
6-O-heptan-2-yl 1-O-undecyl hexanedioate
CID 87947854
6-O-octan-2-yl 1-O-tetradecyl hexanedioate
CID 91714170
5-nonanoyloxyhexyl nonanoate
CID 87588182
5-hexanoyloxyhexyl hexanoate
CID 102240365
5-O-octan-2-yl 1-O-octyl pentanedioate
CID 91706142
5-O-heptan-2-yl 1-O-tetradecyl pentanedioate
CID 91707759
1-O-dodecyl 6-O-hexan-2-yl hexanedioate
CID 91714154
nonan-2-yl undecanoate
CID 87368690
pentadecan-2-yl icosanoate
CID 162895127
henicosan-2-yl hexadecanoate
CID 87097147

Frequently Asked Questions

What is the IUPAC name of 1-O-[[3-(4,4-dioctoxybutanoyloxymethyl)-5-(hydroxymethyl)phenyl]methyl] 9-O-undecan-2-yl nonanedioate?
The IUPAC name of 1-O-[[3-(4,4-dioctoxybutanoyloxymethyl)-5-(hydroxymethyl)phenyl]methyl] 9-O-undecan-2-yl nonanedioate (CID 164591025) is 1-O-[[3-(4,4-dioctoxybutanoyloxymethyl)-5-(hydroxymethyl)phenyl]methyl] 9-O-undecan-2-yl nonanedioate.
What is the SMILES notation for 1-O-[[3-(4,4-dioctoxybutanoyloxymethyl)-5-(hydroxymethyl)phenyl]methyl] 9-O-undecan-2-yl nonanedioate?
The canonical SMILES for 1-O-[[3-(4,4-dioctoxybutanoyloxymethyl)-5-(hydroxymethyl)phenyl]methyl] 9-O-undecan-2-yl nonanedioate is CCCCCCCCCC(C)OC(=O)CCCCCCCC(=O)OCc1cc(CO)cc(COC(=O)CCC(OCCCCCCCC)OCCCCCCCC)c1.
What is the InChIKey of 1-O-[[3-(4,4-dioctoxybutanoyloxymethyl)-5-(hydroxymethyl)phenyl]methyl] 9-O-undecan-2-yl nonanedioate?
The InChIKey is UVBDDPBXMNLZQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H86O9/c1-5-8-11-14-17-19-24-29-42(4)58-48(53)31-26-21-18-20-25-30-46(51)56-40-44-36-43(39-50)37-45(38-44)41-57-47(52)32-33-49(54-34-27-22-15-12-9-6-2)55-35-28-23-16-13-10-7-3/h36-38,42,49-50H,5-35,39-41H2,1-4H3.
What are the key properties of 1-O-[[3-(4,4-dioctoxybutanoyloxymethyl)-5-(hydroxymethyl)phenyl]methyl] 9-O-undecan-2-yl nonanedioate?
1-O-[[3-(4,4-dioctoxybutanoyloxymethyl)-5-(hydroxymethyl)phenyl]methyl] 9-O-undecan-2-yl nonanedioate has a molecular weight of 819.22 g/mol, XLogP of 12.93, 41 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[[3-(4,4-dioctoxybutanoyloxymethyl)-5-(hydroxymethyl)phenyl]methyl] 9-O-undecan-2-yl nonanedioate is sourced from PubChem (CID 164591025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).