benzene;3,3-dimethyl-2-benzofuran-1-one;ethane;methoxymethane

C26H34O3 — CID 91422174

IUPACbenzene;3,3-dimethyl-2-benzofuran-1-one;ethane;methoxymethane
SMILESCC.CC1(C)OC(=O)c2ccccc21.COC.c1ccccc1.c1ccccc1
InChIInChI=1S/C10H10O2.2C6H6.C2H6O.C2H6/c1-10(2)8-6-4-3-5-7(8)9(11)12-10;2*1-2-4-6-5-3-1;1-3-2;1-2/h3-6H,1-2H3;2*1-6H;1-2H3;1-2H3
InChIKeyRAFHEEXZBMFJJS-UHFFFAOYSA-N
MW394.56 g/mol
LogP6.75
Rot. Bonds

About benzene;3,3-dimethyl-2-benzofuran-1-one;ethane;methoxymethane

benzene;3,3-dimethyl-2-benzofuran-1-one;ethane;methoxymethane (PubChem CID 91422174) has the molecular formula C26H34O3 and a molecular weight of 394.56 g/mol. Its IUPAC name is benzene;3,3-dimethyl-2-benzofuran-1-one;ethane;methoxymethane.

Molecular Properties

Compound Namebenzene;3,3-dimethyl-2-benzofuran-1-one;ethane;methoxymethane
PubChem CID91422174
Molecular FormulaC26H34O3
Molecular Weight394.56 g/mol
Exact Mass394.25
IUPAC Namebenzene;3,3-dimethyl-2-benzofuran-1-one;ethane;methoxymethane
SMILESCC.CC1(C)OC(=O)c2ccccc21.COC.c1ccccc1.c1ccccc1
InChIInChI=1S/C10H10O2.2C6H6.C2H6O.C2H6/c1-10(2)8-6-4-3-5-7(8)9(11)12-10;2*1-2-4-6-5-3-1;1-3-2;1-2/h3-6H,1-2H3;2*1-6H;1-2H3;1-2H3
InChIKeyRAFHEEXZBMFJJS-UHFFFAOYSA-N
XLogP6.75
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.56
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-methoxy-3-methyl-2-benzofuran-1-one
CID 15483639
(3S)-3-methoxy-3-phenyl-2-benzofuran-1-one
CID 1224663
3-benzyl-3-methoxy-2-benzofuran-1-one
CID 12637272
3-methyl-3-(4-phenylphenyl)-2-benzofuran-1-one
CID 100934650
1-iodo-3-oxo-2-benzofuran-1-carbonitrile
CID 121416104
3,3-bis(trifluoromethyl)-2-benzofuran-1-one
CID 15146487
3,3,5-trimethyl-2-benzofuran-1-one
CID 851072
3,3-dimethyl-5-phenylmethoxy-2-benzofuran-1-one
CID 122389437
3-hydroxy-3-phenyl-2-benzofuran-1-one
CID 12677389
2'-methyl-2'-prop-1-en-2-ylspiro[2-benzofuran-3,1'-cyclopropane]-1-one
CID 134921823
ethane;spiro[2-benzofuran-3,4'-piperidine]-1-one
CID 90737087
ethane;9-methoxy-9-methylfluorene
CID 91285741

Frequently Asked Questions

What is the IUPAC name of benzene;3,3-dimethyl-2-benzofuran-1-one;ethane;methoxymethane?
The IUPAC name of benzene;3,3-dimethyl-2-benzofuran-1-one;ethane;methoxymethane (CID 91422174) is benzene;3,3-dimethyl-2-benzofuran-1-one;ethane;methoxymethane.
What is the SMILES notation for benzene;3,3-dimethyl-2-benzofuran-1-one;ethane;methoxymethane?
The canonical SMILES for benzene;3,3-dimethyl-2-benzofuran-1-one;ethane;methoxymethane is CC.CC1(C)OC(=O)c2ccccc21.COC.c1ccccc1.c1ccccc1.
What is the InChIKey of benzene;3,3-dimethyl-2-benzofuran-1-one;ethane;methoxymethane?
The InChIKey is RAFHEEXZBMFJJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O2.2C6H6.C2H6O.C2H6/c1-10(2)8-6-4-3-5-7(8)9(11)12-10;2*1-2-4-6-5-3-1;1-3-2;1-2/h3-6H,1-2H3;2*1-6H;1-2H3;1-2H3.
What are the key properties of benzene;3,3-dimethyl-2-benzofuran-1-one;ethane;methoxymethane?
benzene;3,3-dimethyl-2-benzofuran-1-one;ethane;methoxymethane has a molecular weight of 394.56 g/mol, XLogP of 6.75, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;3,3-dimethyl-2-benzofuran-1-one;ethane;methoxymethane is sourced from PubChem (CID 91422174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).