2,2-di(butan-2-yloxy)-1-phenylethanone;1,2-diethoxybenzene;1-phenylethanone

C34H46O6 — CID 174892458

IUPAC2,2-di(butan-2-yloxy)-1-phenylethanone;1,2-diethoxybenzene;1-phenylethanone
SMILESCC(=O)c1ccccc1.CCC(C)OC(OC(C)CC)C(=O)c1ccccc1.CCOc1ccccc1OCC
InChIInChI=1S/C16H24O3.C10H14O2.C8H8O/c1-5-12(3)18-16(19-13(4)6-2)15(17)14-10-8-7-9-11-14;1-3-11-9-7-5-6-8-10(9)12-4-2;1-7(9)8-5-3-2-4-6-8/h7-13,16H,5-6H2,1-4H3;5-8H,3-4H2,1-2H3;2-6H,1H3
InChIKeyVYDKLEYEKWOCTC-UHFFFAOYSA-N
MW550.74 g/mol
LogP8.20
Rot. Bonds13

About 2,2-di(butan-2-yloxy)-1-phenylethanone;1,2-diethoxybenzene;1-phenylethanone

2,2-di(butan-2-yloxy)-1-phenylethanone;1,2-diethoxybenzene;1-phenylethanone (PubChem CID 174892458) has the molecular formula C34H46O6 and a molecular weight of 550.74 g/mol. Its IUPAC name is 2,2-di(butan-2-yloxy)-1-phenylethanone;1,2-diethoxybenzene;1-phenylethanone.

Molecular Properties

Compound Name2,2-di(butan-2-yloxy)-1-phenylethanone;1,2-diethoxybenzene;1-phenylethanone
PubChem CID174892458
Molecular FormulaC34H46O6
Molecular Weight550.74 g/mol
Exact Mass550.33
IUPAC Name2,2-di(butan-2-yloxy)-1-phenylethanone;1,2-diethoxybenzene;1-phenylethanone
SMILESCC(=O)c1ccccc1.CCC(C)OC(OC(C)CC)C(=O)c1ccccc1.CCOc1ccccc1OCC
InChIInChI=1S/C16H24O3.C10H14O2.C8H8O/c1-5-12(3)18-16(19-13(4)6-2)15(17)14-10-8-7-9-11-14;1-3-11-9-7-5-6-8-10(9)12-4-2;1-7(9)8-5-3-2-4-6-8/h7-13,16H,5-6H2,1-4H3;5-8H,3-4H2,1-2H3;2-6H,1H3
InChIKeyVYDKLEYEKWOCTC-UHFFFAOYSA-N
XLogP8.20
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.74
LogP ≤ 58.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2,2-di(butan-2-yloxy)-1-phenylethanone;(4-methoxyphenyl)-phenylmethanone
CID 70504517
[(2S)-1-oxo-1-phenylpropan-2-yl] 2-(2-ethoxyphenoxy)acetate
CID 7729259
benzene;2,2-diethoxy-1-phenylethanone;hydrate
CID 174859350
4-(2-ethoxyphenoxy)pentan-2-one
CID 64698334
2-methyl-1-phenylpropan-1-one;1-phenylethanone
CID 162124258
(2R)-N-(4-acetylphenyl)-2-(2-ethoxyphenoxy)propanamide
CID 7840850
(2S)-N-(4-acetylphenyl)-2-(2-ethoxyphenoxy)propanamide
CID 7840848
2-(2-ethoxyphenoxy)propanoic acid
CID 16771653
1-[4-(2-ethoxyphenyl)phenyl]ethanone
CID 62801533
CID 22025249
CID 22025249
(2-ethoxyphenyl) 2-methylbutanoate
CID 118040361
1-(4-acetylphenyl)-2-methylbutan-1-one;ethane
CID 178178337

Frequently Asked Questions

What is the IUPAC name of 2,2-di(butan-2-yloxy)-1-phenylethanone;1,2-diethoxybenzene;1-phenylethanone?
The IUPAC name of 2,2-di(butan-2-yloxy)-1-phenylethanone;1,2-diethoxybenzene;1-phenylethanone (CID 174892458) is 2,2-di(butan-2-yloxy)-1-phenylethanone;1,2-diethoxybenzene;1-phenylethanone.
What is the SMILES notation for 2,2-di(butan-2-yloxy)-1-phenylethanone;1,2-diethoxybenzene;1-phenylethanone?
The canonical SMILES for 2,2-di(butan-2-yloxy)-1-phenylethanone;1,2-diethoxybenzene;1-phenylethanone is CC(=O)c1ccccc1.CCC(C)OC(OC(C)CC)C(=O)c1ccccc1.CCOc1ccccc1OCC.
What is the InChIKey of 2,2-di(butan-2-yloxy)-1-phenylethanone;1,2-diethoxybenzene;1-phenylethanone?
The InChIKey is VYDKLEYEKWOCTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O3.C10H14O2.C8H8O/c1-5-12(3)18-16(19-13(4)6-2)15(17)14-10-8-7-9-11-14;1-3-11-9-7-5-6-8-10(9)12-4-2;1-7(9)8-5-3-2-4-6-8/h7-13,16H,5-6H2,1-4H3;5-8H,3-4H2,1-2H3;2-6H,1H3.
What are the key properties of 2,2-di(butan-2-yloxy)-1-phenylethanone;1,2-diethoxybenzene;1-phenylethanone?
2,2-di(butan-2-yloxy)-1-phenylethanone;1,2-diethoxybenzene;1-phenylethanone has a molecular weight of 550.74 g/mol, XLogP of 8.20, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-di(butan-2-yloxy)-1-phenylethanone;1,2-diethoxybenzene;1-phenylethanone is sourced from PubChem (CID 174892458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).