1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene;3-[methoxy(dimethyl)silyl]propyl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate

C40H68O8Si — CID 157391859

IUPAC1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene;3-[methoxy(dimethyl)silyl]propyl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3C2.CCC(C)(C)C(=O)OCCC[Si](C)(C)OC.CCC(C)c1ccc(OC(C)(C)C)cc1
InChIInChI=1S/C14H20O4.C14H22O.C12H26O3Si/c1-4-14(2,3)13(16)18-10-7-5-8-9(6-7)12(15)17-11(8)10;1-6-11(2)12-7-9-13(10-8-12)15-14(3,4)5;1-7-12(2,3)11(13)15-9-8-10-16(5,6)14-4/h7-11H,4-6H2,1-3H3;7-11H,6H2,1-5H3;7-10H2,1-6H3
InChIKeyBMCGUHBEWHRZAO-UHFFFAOYSA-N
MW705.06 g/mol
LogP9.50
Rot. Bonds13

About 1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene;3-[methoxy(dimethyl)silyl]propyl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate

1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene;3-[methoxy(dimethyl)silyl]propyl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate (PubChem CID 157391859) has the molecular formula C40H68O8Si and a molecular weight of 705.06 g/mol. Its IUPAC name is 1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene;3-[methoxy(dimethyl)silyl]propyl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate.

Molecular Properties

Compound Name1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene;3-[methoxy(dimethyl)silyl]propyl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate
PubChem CID157391859
Molecular FormulaC40H68O8Si
Molecular Weight705.06 g/mol
Exact Mass704.47
IUPAC Name1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene;3-[methoxy(dimethyl)silyl]propyl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3C2.CCC(C)(C)C(=O)OCCC[Si](C)(C)OC.CCC(C)c1ccc(OC(C)(C)C)cc1
InChIInChI=1S/C14H20O4.C14H22O.C12H26O3Si/c1-4-14(2,3)13(16)18-10-7-5-8-9(6-7)12(15)17-11(8)10;1-6-11(2)12-7-9-13(10-8-12)15-14(3,4)5;1-7-12(2,3)11(13)15-9-8-10-16(5,6)14-4/h7-11H,4-6H2,1-3H3;7-11H,6H2,1-5H3;7-10H2,1-6H3
InChIKeyBMCGUHBEWHRZAO-UHFFFAOYSA-N
XLogP9.50
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.06
LogP ≤ 59.50
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'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene;3-[methoxy(dimethyl)silyl]propyl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate with MolForge

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Related Compounds

(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 9-(2,2-dimethylbutanoyloxy)nonanoate
CID 58887153
1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 2-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) cyclohexane-1,2-dicarboxylate
CID 118084913
2-[4-oxo-4-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]butoxy]ethyl 2,2-dimethylbutanoate
CID 59866988
2-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]-4-oxatricyclo[4.2.1.03,7]nonan-5-one
CID 176604954
ethane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-ethyl-2-methylbutanoate
CID 91015076
2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl 2,4,4-trimethyl-2-propan-2-ylhexanoate
CID 123242779
(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 4-[4-(butylsulfanylmethyl)phenyl]-2,2-dimethylhexanoate
CID 171430409
(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate
CID 157422907
tert-butyl 2-methylpropanoate;4-ethylphenol;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylpropanoate
CID 160786180
(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methyl-2-(2-methylpropanoyloxy)propanoate
CID 71205229
boranuide;methane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate
CID 158813455
(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,3-diiodo-2-methylpropanoate
CID 153151173

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene;3-[methoxy(dimethyl)silyl]propyl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate?
The IUPAC name of 1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene;3-[methoxy(dimethyl)silyl]propyl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate (CID 157391859) is 1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene;3-[methoxy(dimethyl)silyl]propyl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate.
What is the SMILES notation for 1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene;3-[methoxy(dimethyl)silyl]propyl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate?
The canonical SMILES for 1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene;3-[methoxy(dimethyl)silyl]propyl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3C2.CCC(C)(C)C(=O)OCCC[Si](C)(C)OC.CCC(C)c1ccc(OC(C)(C)C)cc1.
What is the InChIKey of 1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene;3-[methoxy(dimethyl)silyl]propyl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate?
The InChIKey is BMCGUHBEWHRZAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4.C14H22O.C12H26O3Si/c1-4-14(2,3)13(16)18-10-7-5-8-9(6-7)12(15)17-11(8)10;1-6-11(2)12-7-9-13(10-8-12)15-14(3,4)5;1-7-12(2,3)11(13)15-9-8-10-16(5,6)14-4/h7-11H,4-6H2,1-3H3;7-11H,6H2,1-5H3;7-10H2,1-6H3.
What are the key properties of 1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene;3-[methoxy(dimethyl)silyl]propyl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate?
1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene;3-[methoxy(dimethyl)silyl]propyl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate has a molecular weight of 705.06 g/mol, XLogP of 9.50, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene;3-[methoxy(dimethyl)silyl]propyl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate is sourced from PubChem (CID 157391859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).