methane;1-methoxy-2-methylbenzene;1-(4-methoxy-3-methylphenyl)-2-methylpropan-1-one;2-methylpropanoic acid;2-methylpropanoyl 2-methylpropanoate

C33H52O8 — CID 159145195

IUPACmethane;1-methoxy-2-methylbenzene;1-(4-methoxy-3-methylphenyl)-2-methylpropan-1-one;2-methylpropanoic acid;2-methylpropanoyl 2-methylpropanoate
SMILESC.CC(C)C(=O)O.CC(C)C(=O)OC(=O)C(C)C.COc1ccc(C(=O)C(C)C)cc1C.COc1ccccc1C
InChIInChI=1S/C12H16O2.C8H14O3.C8H10O.C4H8O2.CH4/c1-8(2)12(13)10-5-6-11(14-4)9(3)7-10;1-5(2)7(9)11-8(10)6(3)4;1-7-5-3-4-6-8(7)9-2;1-3(2)4(5)6;/h5-8H,1-4H3;5-6H,1-4H3;3-6H,1-2H3;3H,1-2H3,(H,5,6);1H4
InChIKeyKIPBTECUWFRTTB-UHFFFAOYSA-N
MW576.77 g/mol
LogP7.58
Rot. Bonds7

About methane;1-methoxy-2-methylbenzene;1-(4-methoxy-3-methylphenyl)-2-methylpropan-1-one;2-methylpropanoic acid;2-methylpropanoyl 2-methylpropanoate

methane;1-methoxy-2-methylbenzene;1-(4-methoxy-3-methylphenyl)-2-methylpropan-1-one;2-methylpropanoic acid;2-methylpropanoyl 2-methylpropanoate (PubChem CID 159145195) has the molecular formula C33H52O8 and a molecular weight of 576.77 g/mol. Its IUPAC name is methane;1-methoxy-2-methylbenzene;1-(4-methoxy-3-methylphenyl)-2-methylpropan-1-one;2-methylpropanoic acid;2-methylpropanoyl 2-methylpropanoate.

Molecular Properties

Compound Namemethane;1-methoxy-2-methylbenzene;1-(4-methoxy-3-methylphenyl)-2-methylpropan-1-one;2-methylpropanoic acid;2-methylpropanoyl 2-methylpropanoate
PubChem CID159145195
Molecular FormulaC33H52O8
Molecular Weight576.77 g/mol
Exact Mass576.37
IUPAC Namemethane;1-methoxy-2-methylbenzene;1-(4-methoxy-3-methylphenyl)-2-methylpropan-1-one;2-methylpropanoic acid;2-methylpropanoyl 2-methylpropanoate
SMILESC.CC(C)C(=O)O.CC(C)C(=O)OC(=O)C(C)C.COc1ccc(C(=O)C(C)C)cc1C.COc1ccccc1C
InChIInChI=1S/C12H16O2.C8H14O3.C8H10O.C4H8O2.CH4/c1-8(2)12(13)10-5-6-11(14-4)9(3)7-10;1-5(2)7(9)11-8(10)6(3)4;1-7-5-3-4-6-8(7)9-2;1-3(2)4(5)6;/h5-8H,1-4H3;5-6H,1-4H3;3-6H,1-2H3;3H,1-2H3,(H,5,6);1H4
InChIKeyKIPBTECUWFRTTB-UHFFFAOYSA-N
XLogP7.58
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.77
LogP ≤ 57.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-1-(4-methoxy-3-methylphenyl)-2-phenylethanone
CID 129094735
1-(3,4-dimethoxyphenyl)-2-methylpropan-1-one
CID 26422
2-bromo-1-(4-methoxy-3-methylphenyl)-3-methylbutan-1-one
CID 82254707
4-methoxy-3-methyl-N-[(1R)-1-phenylethyl]benzamide
CID 40950006
3,3,3-trifluoro-1-(4-methoxy-3-methylphenyl)-2-(trifluoromethyl)propan-1-one
CID 103309388
4-(2-methoxyphenoxy)-3-methylbenzoic acid
CID 62120451
methyl 4-(4-methoxy-3-methylphenyl)-4-oxo-3-(propan-2-ylamino)butanoate
CID 82348268
1,3-diamino-1-[3-methoxy-2-[[2-methyl-4-(2-methylpropanoyl)phenoxy]methyl]phenyl]-3-methylurea
CID 129109890
2-[2-methoxy-4-(2-methylpropanoyl)phenoxy]acetic acid
CID 154135736
methyl 3-amino-4-(4-methoxy-3-methylphenyl)-4-oxobutanoate
CID 82348273
2-hydroxy-2-(4-methoxy-3-methylphenyl)-1-phenylethanone
CID 129094734
3-(cyclopropylamino)-4-(4-methoxy-3-methylphenyl)-4-oxobutanoic acid
CID 82322506

Frequently Asked Questions

What is the IUPAC name of methane;1-methoxy-2-methylbenzene;1-(4-methoxy-3-methylphenyl)-2-methylpropan-1-one;2-methylpropanoic acid;2-methylpropanoyl 2-methylpropanoate?
The IUPAC name of methane;1-methoxy-2-methylbenzene;1-(4-methoxy-3-methylphenyl)-2-methylpropan-1-one;2-methylpropanoic acid;2-methylpropanoyl 2-methylpropanoate (CID 159145195) is methane;1-methoxy-2-methylbenzene;1-(4-methoxy-3-methylphenyl)-2-methylpropan-1-one;2-methylpropanoic acid;2-methylpropanoyl 2-methylpropanoate.
What is the SMILES notation for methane;1-methoxy-2-methylbenzene;1-(4-methoxy-3-methylphenyl)-2-methylpropan-1-one;2-methylpropanoic acid;2-methylpropanoyl 2-methylpropanoate?
The canonical SMILES for methane;1-methoxy-2-methylbenzene;1-(4-methoxy-3-methylphenyl)-2-methylpropan-1-one;2-methylpropanoic acid;2-methylpropanoyl 2-methylpropanoate is C.CC(C)C(=O)O.CC(C)C(=O)OC(=O)C(C)C.COc1ccc(C(=O)C(C)C)cc1C.COc1ccccc1C.
What is the InChIKey of methane;1-methoxy-2-methylbenzene;1-(4-methoxy-3-methylphenyl)-2-methylpropan-1-one;2-methylpropanoic acid;2-methylpropanoyl 2-methylpropanoate?
The InChIKey is KIPBTECUWFRTTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2.C8H14O3.C8H10O.C4H8O2.CH4/c1-8(2)12(13)10-5-6-11(14-4)9(3)7-10;1-5(2)7(9)11-8(10)6(3)4;1-7-5-3-4-6-8(7)9-2;1-3(2)4(5)6;/h5-8H,1-4H3;5-6H,1-4H3;3-6H,1-2H3;3H,1-2H3,(H,5,6);1H4.
What are the key properties of methane;1-methoxy-2-methylbenzene;1-(4-methoxy-3-methylphenyl)-2-methylpropan-1-one;2-methylpropanoic acid;2-methylpropanoyl 2-methylpropanoate?
methane;1-methoxy-2-methylbenzene;1-(4-methoxy-3-methylphenyl)-2-methylpropan-1-one;2-methylpropanoic acid;2-methylpropanoyl 2-methylpropanoate has a molecular weight of 576.77 g/mol, XLogP of 7.58, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methane;1-methoxy-2-methylbenzene;1-(4-methoxy-3-methylphenyl)-2-methylpropan-1-one;2-methylpropanoic acid;2-methylpropanoyl 2-methylpropanoate is sourced from PubChem (CID 159145195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).