1-[3-(2,2-dimethylpropanoyl)-4-[(2-methylpropan-2-yl)oxy]phenyl]-2,2-dimethylpropan-1-one;1-[3-(2,2-dimethylpropanoyl)-5-[(2-methylpropan-2-yl)oxy]phenyl]-2,2-dimethylpropan-1-one

C40H60O6 — CID 158927879

IUPAC1-[3-(2,2-dimethylpropanoyl)-4-[(2-methylpropan-2-yl)oxy]phenyl]-2,2-dimethylpropan-1-one;1-[3-(2,2-dimethylpropanoyl)-5-[(2-methylpropan-2-yl)oxy]phenyl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)Oc1cc(C(=O)C(C)(C)C)cc(C(=O)C(C)(C)C)c1.CC(C)(C)Oc1ccc(C(=O)C(C)(C)C)cc1C(=O)C(C)(C)C
InChIInChI=1S/2C20H30O3/c1-18(2,3)16(21)13-10-14(17(22)19(4,5)6)12-15(11-13)23-20(7,8)9;1-18(2,3)16(21)13-10-11-15(23-20(7,8)9)14(12-13)17(22)19(4,5)6/h2*10-12H,1-9H3
InChIKeyJIRBCBLRPLPMMC-UHFFFAOYSA-N
MW636.91 g/mol
LogP10.64
Rot. Bonds6

About 1-[3-(2,2-dimethylpropanoyl)-4-[(2-methylpropan-2-yl)oxy]phenyl]-2,2-dimethylpropan-1-one;1-[3-(2,2-dimethylpropanoyl)-5-[(2-methylpropan-2-yl)oxy]phenyl]-2,2-dimethylpropan-1-one

1-[3-(2,2-dimethylpropanoyl)-4-[(2-methylpropan-2-yl)oxy]phenyl]-2,2-dimethylpropan-1-one;1-[3-(2,2-dimethylpropanoyl)-5-[(2-methylpropan-2-yl)oxy]phenyl]-2,2-dimethylpropan-1-one (PubChem CID 158927879) has the molecular formula C40H60O6 and a molecular weight of 636.91 g/mol. Its IUPAC name is 1-[3-(2,2-dimethylpropanoyl)-4-[(2-methylpropan-2-yl)oxy]phenyl]-2,2-dimethylpropan-1-one;1-[3-(2,2-dimethylpropanoyl)-5-[(2-methylpropan-2-yl)oxy]phenyl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[3-(2,2-dimethylpropanoyl)-4-[(2-methylpropan-2-yl)oxy]phenyl]-2,2-dimethylpropan-1-one;1-[3-(2,2-dimethylpropanoyl)-5-[(2-methylpropan-2-yl)oxy]phenyl]-2,2-dimethylpropan-1-one
PubChem CID158927879
Molecular FormulaC40H60O6
Molecular Weight636.91 g/mol
Exact Mass636.44
IUPAC Name1-[3-(2,2-dimethylpropanoyl)-4-[(2-methylpropan-2-yl)oxy]phenyl]-2,2-dimethylpropan-1-one;1-[3-(2,2-dimethylpropanoyl)-5-[(2-methylpropan-2-yl)oxy]phenyl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)Oc1cc(C(=O)C(C)(C)C)cc(C(=O)C(C)(C)C)c1.CC(C)(C)Oc1ccc(C(=O)C(C)(C)C)cc1C(=O)C(C)(C)C
InChIInChI=1S/2C20H30O3/c1-18(2,3)16(21)13-10-14(17(22)19(4,5)6)12-15(11-13)23-20(7,8)9;1-18(2,3)16(21)13-10-11-15(23-20(7,8)9)14(12-13)17(22)19(4,5)6/h2*10-12H,1-9H3
InChIKeyJIRBCBLRPLPMMC-UHFFFAOYSA-N
XLogP10.64
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.91
LogP ≤ 510.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[3-(2,2-dimethylpropanoyl)-4-[(2-methylpropan-2-yl)oxy]phenyl]-2,2-dimethylpropan-1-one;1-[3-(2,2-dimethylpropanoyl)-5-[(2-methylpropan-2-yl)oxy]phenyl]-2,2-dimethylpropan-1-one with MolForge

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Related Compounds

2,2-dimethyl-1-[2,4,5-tris[(2-methylpropan-2-yl)oxy]phenyl]propan-1-one
CID 155206948
2,2-dimethyl-1-[4-[4-[(2-methylpropan-2-yl)oxy]phenoxy]phenyl]propan-1-one
CID 155206857
1-(3,4-diethoxyphenyl)-2,2-dimethylpropan-1-one
CID 43337638
1-(4-methoxy-3-methylphenyl)-2,2-dimethylpropan-1-one
CID 15324535
1-[3-(2,2-dimethylpropanoyl)-4-(4-ethoxybenzoyl)phenyl]-2,2-dimethylpropan-1-one
CID 150347658
1-(3-amino-4-propan-2-yloxyphenyl)-2,2-dimethylpropan-1-one
CID 82152486
1-(4-chloro-3-methylphenyl)-2,2-dimethylpropan-1-one
CID 58252483
1-[4-[4-(4-tert-butylphenoxy)phenoxy]phenyl]-2,2-dimethylpropan-1-one
CID 20643573
1-[4-methoxy-3-[(2-methylpropan-2-yl)oxy]phenyl]ethanone
CID 117052432
3-bromo-5-[(2-methylpropan-2-yl)oxy]benzoic acid
CID 102823596
1-[4-(2-tert-butylperoxypropan-2-yl)phenyl]-2,2-dimethylpropan-1-one
CID 139774129
(5-chloro-2-fluorophenyl)-[4-[(2-methylpropan-2-yl)oxy]phenyl]methanone
CID 146005384

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,2-dimethylpropanoyl)-4-[(2-methylpropan-2-yl)oxy]phenyl]-2,2-dimethylpropan-1-one;1-[3-(2,2-dimethylpropanoyl)-5-[(2-methylpropan-2-yl)oxy]phenyl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[3-(2,2-dimethylpropanoyl)-4-[(2-methylpropan-2-yl)oxy]phenyl]-2,2-dimethylpropan-1-one;1-[3-(2,2-dimethylpropanoyl)-5-[(2-methylpropan-2-yl)oxy]phenyl]-2,2-dimethylpropan-1-one (CID 158927879) is 1-[3-(2,2-dimethylpropanoyl)-4-[(2-methylpropan-2-yl)oxy]phenyl]-2,2-dimethylpropan-1-one;1-[3-(2,2-dimethylpropanoyl)-5-[(2-methylpropan-2-yl)oxy]phenyl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[3-(2,2-dimethylpropanoyl)-4-[(2-methylpropan-2-yl)oxy]phenyl]-2,2-dimethylpropan-1-one;1-[3-(2,2-dimethylpropanoyl)-5-[(2-methylpropan-2-yl)oxy]phenyl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[3-(2,2-dimethylpropanoyl)-4-[(2-methylpropan-2-yl)oxy]phenyl]-2,2-dimethylpropan-1-one;1-[3-(2,2-dimethylpropanoyl)-5-[(2-methylpropan-2-yl)oxy]phenyl]-2,2-dimethylpropan-1-one is CC(C)(C)Oc1cc(C(=O)C(C)(C)C)cc(C(=O)C(C)(C)C)c1.CC(C)(C)Oc1ccc(C(=O)C(C)(C)C)cc1C(=O)C(C)(C)C.
What is the InChIKey of 1-[3-(2,2-dimethylpropanoyl)-4-[(2-methylpropan-2-yl)oxy]phenyl]-2,2-dimethylpropan-1-one;1-[3-(2,2-dimethylpropanoyl)-5-[(2-methylpropan-2-yl)oxy]phenyl]-2,2-dimethylpropan-1-one?
The InChIKey is JIRBCBLRPLPMMC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H30O3/c1-18(2,3)16(21)13-10-14(17(22)19(4,5)6)12-15(11-13)23-20(7,8)9;1-18(2,3)16(21)13-10-11-15(23-20(7,8)9)14(12-13)17(22)19(4,5)6/h2*10-12H,1-9H3.
What are the key properties of 1-[3-(2,2-dimethylpropanoyl)-4-[(2-methylpropan-2-yl)oxy]phenyl]-2,2-dimethylpropan-1-one;1-[3-(2,2-dimethylpropanoyl)-5-[(2-methylpropan-2-yl)oxy]phenyl]-2,2-dimethylpropan-1-one?
1-[3-(2,2-dimethylpropanoyl)-4-[(2-methylpropan-2-yl)oxy]phenyl]-2,2-dimethylpropan-1-one;1-[3-(2,2-dimethylpropanoyl)-5-[(2-methylpropan-2-yl)oxy]phenyl]-2,2-dimethylpropan-1-one has a molecular weight of 636.91 g/mol, XLogP of 10.64, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,2-dimethylpropanoyl)-4-[(2-methylpropan-2-yl)oxy]phenyl]-2,2-dimethylpropan-1-one;1-[3-(2,2-dimethylpropanoyl)-5-[(2-methylpropan-2-yl)oxy]phenyl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 158927879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).