8-O-(2-methoxy-2-oxoethyl) 1-O-methyl octanedioate;2-methylbutyl benzoate

C24H36O8 — CID 91299758

IUPAC8-O-(2-methoxy-2-oxoethyl) 1-O-methyl octanedioate;2-methylbutyl benzoate
SMILESCCC(C)COC(=O)c1ccccc1.COC(=O)CCCCCCC(=O)OCC(=O)OC
InChIInChI=1S/C12H20O6.C12H16O2/c1-16-10(13)7-5-3-4-6-8-11(14)18-9-12(15)17-2;1-3-10(2)9-14-12(13)11-7-5-4-6-8-11/h3-9H2,1-2H3;4-8,10H,3,9H2,1-2H3
InChIKeyXVQJXBJIZLYTHU-UHFFFAOYSA-N
MW452.54 g/mol
LogP4.11
Rot. Bonds13

About 8-O-(2-methoxy-2-oxoethyl) 1-O-methyl octanedioate;2-methylbutyl benzoate

8-O-(2-methoxy-2-oxoethyl) 1-O-methyl octanedioate;2-methylbutyl benzoate (PubChem CID 91299758) has the molecular formula C24H36O8 and a molecular weight of 452.54 g/mol. Its IUPAC name is 8-O-(2-methoxy-2-oxoethyl) 1-O-methyl octanedioate;2-methylbutyl benzoate.

Molecular Properties

Compound Name8-O-(2-methoxy-2-oxoethyl) 1-O-methyl octanedioate;2-methylbutyl benzoate
PubChem CID91299758
Molecular FormulaC24H36O8
Molecular Weight452.54 g/mol
Exact Mass452.24
IUPAC Name8-O-(2-methoxy-2-oxoethyl) 1-O-methyl octanedioate;2-methylbutyl benzoate
SMILESCCC(C)COC(=O)c1ccccc1.COC(=O)CCCCCCC(=O)OCC(=O)OC
InChIInChI=1S/C12H20O6.C12H16O2/c1-16-10(13)7-5-3-4-6-8-11(14)18-9-12(15)17-2;1-3-10(2)9-14-12(13)11-7-5-4-6-8-11/h3-9H2,1-2H3;4-8,10H,3,9H2,1-2H3
InChIKeyXVQJXBJIZLYTHU-UHFFFAOYSA-N
XLogP4.11
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.54
LogP ≤ 54.11
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'}

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Related Compounds

CID 172688243
CID 172688243
[4-(2-methylbutoxycarbonyl)phenyl] 4-dodecanoyloxybenzoate
CID 70428869
2-methylbutyl 4-(4-nonanoyloxyphenyl)benzoate
CID 14007901
2-methylbutyl 4-oxo-4-phenylbutanoate
CID 162412375
6-O-(1-benzoyloxypropan-2-yl) 1-O-(2-benzoyloxypropyl) hexanedioate
CID 118243756
[4-[(2S)-2-methylbutoxy]carbonylphenyl] 4-oct-7-enoyloxybenzoate
CID 100918987
(3-benzoyloxy-2-methylpropyl) benzoate;ethane-1,2-diol
CID 70529802
methyl 23-methylpentacosanoate
CID 15047975
methyl (18R)-18-methylicosanoate
CID 102237844
methyl 11-methyltridecanoate
CID 14122942
[(2S)-2-methylbutyl] 3,5-bis(hexadecanoylamino)-4-methylbenzoate
CID 101206755
methyl 10,15-dimethylheptadecanoate
CID 162457552

Frequently Asked Questions

What is the IUPAC name of 8-O-(2-methoxy-2-oxoethyl) 1-O-methyl octanedioate;2-methylbutyl benzoate?
The IUPAC name of 8-O-(2-methoxy-2-oxoethyl) 1-O-methyl octanedioate;2-methylbutyl benzoate (CID 91299758) is 8-O-(2-methoxy-2-oxoethyl) 1-O-methyl octanedioate;2-methylbutyl benzoate.
What is the SMILES notation for 8-O-(2-methoxy-2-oxoethyl) 1-O-methyl octanedioate;2-methylbutyl benzoate?
The canonical SMILES for 8-O-(2-methoxy-2-oxoethyl) 1-O-methyl octanedioate;2-methylbutyl benzoate is CCC(C)COC(=O)c1ccccc1.COC(=O)CCCCCCC(=O)OCC(=O)OC.
What is the InChIKey of 8-O-(2-methoxy-2-oxoethyl) 1-O-methyl octanedioate;2-methylbutyl benzoate?
The InChIKey is XVQJXBJIZLYTHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O6.C12H16O2/c1-16-10(13)7-5-3-4-6-8-11(14)18-9-12(15)17-2;1-3-10(2)9-14-12(13)11-7-5-4-6-8-11/h3-9H2,1-2H3;4-8,10H,3,9H2,1-2H3.
What are the key properties of 8-O-(2-methoxy-2-oxoethyl) 1-O-methyl octanedioate;2-methylbutyl benzoate?
8-O-(2-methoxy-2-oxoethyl) 1-O-methyl octanedioate;2-methylbutyl benzoate has a molecular weight of 452.54 g/mol, XLogP of 4.11, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-O-(2-methoxy-2-oxoethyl) 1-O-methyl octanedioate;2-methylbutyl benzoate is sourced from PubChem (CID 91299758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).