3,3-dimethyl-2-benzofuran-1-one;ethane;1-methyl-4-[2-(4-methylphenyl)propan-2-yl]benzene;tricyclo[5.2.1.02,6]decane

C41H58O2 — CID 160544574

IUPAC3,3-dimethyl-2-benzofuran-1-one;ethane;1-methyl-4-[2-(4-methylphenyl)propan-2-yl]benzene;tricyclo[5.2.1.02,6]decane
SMILESC1CC2C3CCC(C3)C2C1.CC.CC.CC1(C)OC(=O)c2ccccc21.Cc1ccc(C(C)(C)c2ccc(C)cc2)cc1
InChIInChI=1S/C17H20.C10H10O2.C10H16.2C2H6/c1-13-5-9-15(10-6-13)17(3,4)16-11-7-14(2)8-12-16;1-10(2)8-6-4-3-5-7(8)9(11)12-10;1-2-9-7-4-5-8(6-7)10(9)3-1;2*1-2/h5-12H,1-4H3;3-6H,1-2H3;7-10H,1-6H2;2*1-2H3
InChIKeyQXGFJGMMTBPMBE-UHFFFAOYSA-N
MW582.91 g/mol
LogP11.61
Rot. Bonds2

About 3,3-dimethyl-2-benzofuran-1-one;ethane;1-methyl-4-[2-(4-methylphenyl)propan-2-yl]benzene;tricyclo[5.2.1.02,6]decane

3,3-dimethyl-2-benzofuran-1-one;ethane;1-methyl-4-[2-(4-methylphenyl)propan-2-yl]benzene;tricyclo[5.2.1.02,6]decane (PubChem CID 160544574) has the molecular formula C41H58O2 and a molecular weight of 582.91 g/mol. Its IUPAC name is 3,3-dimethyl-2-benzofuran-1-one;ethane;1-methyl-4-[2-(4-methylphenyl)propan-2-yl]benzene;tricyclo[5.2.1.02,6]decane.

Molecular Properties

Compound Name3,3-dimethyl-2-benzofuran-1-one;ethane;1-methyl-4-[2-(4-methylphenyl)propan-2-yl]benzene;tricyclo[5.2.1.02,6]decane
PubChem CID160544574
Molecular FormulaC41H58O2
Molecular Weight582.91 g/mol
Exact Mass582.44
IUPAC Name3,3-dimethyl-2-benzofuran-1-one;ethane;1-methyl-4-[2-(4-methylphenyl)propan-2-yl]benzene;tricyclo[5.2.1.02,6]decane
SMILESC1CC2C3CCC(C3)C2C1.CC.CC.CC1(C)OC(=O)c2ccccc21.Cc1ccc(C(C)(C)c2ccc(C)cc2)cc1
InChIInChI=1S/C17H20.C10H10O2.C10H16.2C2H6/c1-13-5-9-15(10-6-13)17(3,4)16-11-7-14(2)8-12-16;1-10(2)8-6-4-3-5-7(8)9(11)12-10;1-2-9-7-4-5-8(6-7)10(9)3-1;2*1-2/h5-12H,1-4H3;3-6H,1-2H3;7-10H,1-6H2;2*1-2H3
InChIKeyQXGFJGMMTBPMBE-UHFFFAOYSA-N
XLogP11.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.91
LogP ≤ 511.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-benzofuran-1-one;ethane;1-methyl-4-[2-(4-methylphenyl)propan-2-yl]benzene;tricyclo[5.2.1.02,6]decane?
The IUPAC name of 3,3-dimethyl-2-benzofuran-1-one;ethane;1-methyl-4-[2-(4-methylphenyl)propan-2-yl]benzene;tricyclo[5.2.1.02,6]decane (CID 160544574) is 3,3-dimethyl-2-benzofuran-1-one;ethane;1-methyl-4-[2-(4-methylphenyl)propan-2-yl]benzene;tricyclo[5.2.1.02,6]decane.
What is the SMILES notation for 3,3-dimethyl-2-benzofuran-1-one;ethane;1-methyl-4-[2-(4-methylphenyl)propan-2-yl]benzene;tricyclo[5.2.1.02,6]decane?
The canonical SMILES for 3,3-dimethyl-2-benzofuran-1-one;ethane;1-methyl-4-[2-(4-methylphenyl)propan-2-yl]benzene;tricyclo[5.2.1.02,6]decane is C1CC2C3CCC(C3)C2C1.CC.CC.CC1(C)OC(=O)c2ccccc21.Cc1ccc(C(C)(C)c2ccc(C)cc2)cc1.
What is the InChIKey of 3,3-dimethyl-2-benzofuran-1-one;ethane;1-methyl-4-[2-(4-methylphenyl)propan-2-yl]benzene;tricyclo[5.2.1.02,6]decane?
The InChIKey is QXGFJGMMTBPMBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20.C10H10O2.C10H16.2C2H6/c1-13-5-9-15(10-6-13)17(3,4)16-11-7-14(2)8-12-16;1-10(2)8-6-4-3-5-7(8)9(11)12-10;1-2-9-7-4-5-8(6-7)10(9)3-1;2*1-2/h5-12H,1-4H3;3-6H,1-2H3;7-10H,1-6H2;2*1-2H3.
What are the key properties of 3,3-dimethyl-2-benzofuran-1-one;ethane;1-methyl-4-[2-(4-methylphenyl)propan-2-yl]benzene;tricyclo[5.2.1.02,6]decane?
3,3-dimethyl-2-benzofuran-1-one;ethane;1-methyl-4-[2-(4-methylphenyl)propan-2-yl]benzene;tricyclo[5.2.1.02,6]decane has a molecular weight of 582.91 g/mol, XLogP of 11.61, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-benzofuran-1-one;ethane;1-methyl-4-[2-(4-methylphenyl)propan-2-yl]benzene;tricyclo[5.2.1.02,6]decane is sourced from PubChem (CID 160544574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).