1-butan-2-yl-3,5-ditert-butylbenzene;2-methylbutan-2-yl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2,2-dimethylbutanoate

C44H74O6 — CID 159793415

IUPAC1-butan-2-yl-3,5-ditert-butylbenzene;2-methylbutan-2-yl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCC1C2CC3C(=O)OC1C3C2.CCC(C)(C)OC(=O)C(C)(C)CC.CCC(C)c1cc(C(C)(C)C)cc(C(C)(C)C)c1
InChIInChI=1S/C18H30.C15H22O4.C11H22O2/c1-9-13(2)14-10-15(17(3,4)5)12-16(11-14)18(6,7)8;1-4-15(2,3)14(17)18-7-11-8-5-9-10(6-8)13(16)19-12(9)11;1-7-10(3,4)9(12)13-11(5,6)8-2/h10-13H,9H2,1-8H3;8-12H,4-7H2,1-3H3;7-8H2,1-6H3
InChIKeyNIVZDXYHZQKBCY-UHFFFAOYSA-N
MW699.07 g/mol
LogP11.11
Rot. Bonds10

About 1-butan-2-yl-3,5-ditert-butylbenzene;2-methylbutan-2-yl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2,2-dimethylbutanoate

1-butan-2-yl-3,5-ditert-butylbenzene;2-methylbutan-2-yl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2,2-dimethylbutanoate (PubChem CID 159793415) has the molecular formula C44H74O6 and a molecular weight of 699.07 g/mol. Its IUPAC name is 1-butan-2-yl-3,5-ditert-butylbenzene;2-methylbutan-2-yl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name1-butan-2-yl-3,5-ditert-butylbenzene;2-methylbutan-2-yl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2,2-dimethylbutanoate
PubChem CID159793415
Molecular FormulaC44H74O6
Molecular Weight699.07 g/mol
Exact Mass698.55
IUPAC Name1-butan-2-yl-3,5-ditert-butylbenzene;2-methylbutan-2-yl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCC1C2CC3C(=O)OC1C3C2.CCC(C)(C)OC(=O)C(C)(C)CC.CCC(C)c1cc(C(C)(C)C)cc(C(C)(C)C)c1
InChIInChI=1S/C18H30.C15H22O4.C11H22O2/c1-9-13(2)14-10-15(17(3,4)5)12-16(11-14)18(6,7)8;1-4-15(2,3)14(17)18-7-11-8-5-9-10(6-8)13(16)19-12(9)11;1-7-10(3,4)9(12)13-11(5,6)8-2/h10-13H,9H2,1-8H3;8-12H,4-7H2,1-3H3;7-8H2,1-6H3
InChIKeyNIVZDXYHZQKBCY-UHFFFAOYSA-N
XLogP11.11
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.07
LogP ≤ 511.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3,5-ditert-butylbenzene;2-methylbutan-2-yl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2,2-dimethylbutanoate?
The IUPAC name of 1-butan-2-yl-3,5-ditert-butylbenzene;2-methylbutan-2-yl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2,2-dimethylbutanoate (CID 159793415) is 1-butan-2-yl-3,5-ditert-butylbenzene;2-methylbutan-2-yl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2,2-dimethylbutanoate.
What is the SMILES notation for 1-butan-2-yl-3,5-ditert-butylbenzene;2-methylbutan-2-yl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2,2-dimethylbutanoate?
The canonical SMILES for 1-butan-2-yl-3,5-ditert-butylbenzene;2-methylbutan-2-yl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCC1C2CC3C(=O)OC1C3C2.CCC(C)(C)OC(=O)C(C)(C)CC.CCC(C)c1cc(C(C)(C)C)cc(C(C)(C)C)c1.
What is the InChIKey of 1-butan-2-yl-3,5-ditert-butylbenzene;2-methylbutan-2-yl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2,2-dimethylbutanoate?
The InChIKey is NIVZDXYHZQKBCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30.C15H22O4.C11H22O2/c1-9-13(2)14-10-15(17(3,4)5)12-16(11-14)18(6,7)8;1-4-15(2,3)14(17)18-7-11-8-5-9-10(6-8)13(16)19-12(9)11;1-7-10(3,4)9(12)13-11(5,6)8-2/h10-13H,9H2,1-8H3;8-12H,4-7H2,1-3H3;7-8H2,1-6H3.
What are the key properties of 1-butan-2-yl-3,5-ditert-butylbenzene;2-methylbutan-2-yl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2,2-dimethylbutanoate?
1-butan-2-yl-3,5-ditert-butylbenzene;2-methylbutan-2-yl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2,2-dimethylbutanoate has a molecular weight of 699.07 g/mol, XLogP of 11.11, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3,5-ditert-butylbenzene;2-methylbutan-2-yl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2,2-dimethylbutanoate is sourced from PubChem (CID 159793415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).