10-O-[2-[(10-octoxy-10-oxodecanoyl)oxymethyl]butyl] 1-O-octyl decanedioate

C41H76O8 — CID 122647751

IUPAC10-O-[2-[(10-octoxy-10-oxodecanoyl)oxymethyl]butyl] 1-O-octyl decanedioate
SMILESCCCCCCCCOC(=O)CCCCCCCCC(=O)OCC(CC)COC(=O)CCCCCCCCC(=O)OCCCCCCCC
InChIInChI=1S/C41H76O8/c1-4-7-9-11-21-27-33-46-38(42)29-23-17-13-15-19-25-31-40(44)48-35-37(6-3)36-49-41(45)32-26-20-16-14-18-24-30-39(43)47-34-28-22-12-10-8-5-2/h37H,4-36H2,1-3H3
InChIKeyXMAGHTPZYDZYND-UHFFFAOYSA-N
MW697.05 g/mol
LogP11.15
Rot. Bonds37

About 10-O-[2-[(10-octoxy-10-oxodecanoyl)oxymethyl]butyl] 1-O-octyl decanedioate

10-O-[2-[(10-octoxy-10-oxodecanoyl)oxymethyl]butyl] 1-O-octyl decanedioate (PubChem CID 122647751) has the molecular formula C41H76O8 and a molecular weight of 697.05 g/mol. Its IUPAC name is 10-O-[2-[(10-octoxy-10-oxodecanoyl)oxymethyl]butyl] 1-O-octyl decanedioate.

Molecular Properties

Compound Name10-O-[2-[(10-octoxy-10-oxodecanoyl)oxymethyl]butyl] 1-O-octyl decanedioate
PubChem CID122647751
Molecular FormulaC41H76O8
Molecular Weight697.05 g/mol
Exact Mass696.55
IUPAC Name10-O-[2-[(10-octoxy-10-oxodecanoyl)oxymethyl]butyl] 1-O-octyl decanedioate
SMILESCCCCCCCCOC(=O)CCCCCCCCC(=O)OCC(CC)COC(=O)CCCCCCCCC(=O)OCCCCCCCC
InChIInChI=1S/C41H76O8/c1-4-7-9-11-21-27-33-46-38(42)29-23-17-13-15-19-25-31-40(44)48-35-37(6-3)36-49-41(45)32-26-20-16-14-18-24-30-39(43)47-34-28-22-12-10-8-5-2/h37H,4-36H2,1-3H3
InChIKeyXMAGHTPZYDZYND-UHFFFAOYSA-N
XLogP11.15
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds37
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.05
LogP ≤ 511.15
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'}

Analyze 10-O-[2-[(10-octoxy-10-oxodecanoyl)oxymethyl]butyl] 1-O-octyl decanedioate with MolForge

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Related Compounds

7-O-(2-ethylbutyl) 1-O-pentadecyl heptanedioate
CID 91717890
10-O-(2-ethylbutyl) 1-O-undecyl decanedioate
CID 91728839
5-O-(2-ethylbutyl) 1-O-tridecyl pentanedioate
CID 91707824
bis(2-ethylhexyl) decanedioate;dinonyl hexanedioate
CID 23616703
7-O-(2-ethylhexyl) 1-O-tetradecyl heptanedioate
CID 91717937
6-O-(2-ethylhexyl) 1-O-tetradecyl hexanedioate
CID 91713297
1-O-dodecyl 5-O-(2-ethylhexyl) pentanedioate
CID 91707746
1-O-dodecyl 10-O-(2-propylpentyl) decanedioate
CID 91728885
7-ethylhexadecyl hexanoate
CID 141147025
2-ethylhexyl 9-(3-ethylheptanoyloxy)nonanoate
CID 13071650
[2-ethyl-4-(heptanoyloxymethyl)hexyl] heptanoate
CID 141314514
[3-heptanoyloxy-2-(heptanoyloxymethyl)propyl] heptanoate
CID 102240307

Frequently Asked Questions

What is the IUPAC name of 10-O-[2-[(10-octoxy-10-oxodecanoyl)oxymethyl]butyl] 1-O-octyl decanedioate?
The IUPAC name of 10-O-[2-[(10-octoxy-10-oxodecanoyl)oxymethyl]butyl] 1-O-octyl decanedioate (CID 122647751) is 10-O-[2-[(10-octoxy-10-oxodecanoyl)oxymethyl]butyl] 1-O-octyl decanedioate.
What is the SMILES notation for 10-O-[2-[(10-octoxy-10-oxodecanoyl)oxymethyl]butyl] 1-O-octyl decanedioate?
The canonical SMILES for 10-O-[2-[(10-octoxy-10-oxodecanoyl)oxymethyl]butyl] 1-O-octyl decanedioate is CCCCCCCCOC(=O)CCCCCCCCC(=O)OCC(CC)COC(=O)CCCCCCCCC(=O)OCCCCCCCC.
What is the InChIKey of 10-O-[2-[(10-octoxy-10-oxodecanoyl)oxymethyl]butyl] 1-O-octyl decanedioate?
The InChIKey is XMAGHTPZYDZYND-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H76O8/c1-4-7-9-11-21-27-33-46-38(42)29-23-17-13-15-19-25-31-40(44)48-35-37(6-3)36-49-41(45)32-26-20-16-14-18-24-30-39(43)47-34-28-22-12-10-8-5-2/h37H,4-36H2,1-3H3.
What are the key properties of 10-O-[2-[(10-octoxy-10-oxodecanoyl)oxymethyl]butyl] 1-O-octyl decanedioate?
10-O-[2-[(10-octoxy-10-oxodecanoyl)oxymethyl]butyl] 1-O-octyl decanedioate has a molecular weight of 697.05 g/mol, XLogP of 11.15, 37 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 10-O-[2-[(10-octoxy-10-oxodecanoyl)oxymethyl]butyl] 1-O-octyl decanedioate is sourced from PubChem (CID 122647751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).