2,2-di(butan-2-yloxy)-1,2-diphenylethanone

C22H28O3 — CID 19035365

IUPAC2,2-di(butan-2-yloxy)-1,2-diphenylethanone
SMILESCCC(C)OC(OC(C)CC)(C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C22H28O3/c1-5-17(3)24-22(25-18(4)6-2,20-15-11-8-12-16-20)21(23)19-13-9-7-10-14-19/h7-18H,5-6H2,1-4H3
InChIKeySSHNNYCRQZIZBQ-UHFFFAOYSA-N
MW340.46 g/mol
LogP5.35
Rot. Bonds9

About 2,2-di(butan-2-yloxy)-1,2-diphenylethanone

2,2-di(butan-2-yloxy)-1,2-diphenylethanone (PubChem CID 19035365) has the molecular formula C22H28O3 and a molecular weight of 340.46 g/mol. Its IUPAC name is 2,2-di(butan-2-yloxy)-1,2-diphenylethanone.

Molecular Properties

Compound Name2,2-di(butan-2-yloxy)-1,2-diphenylethanone
PubChem CID19035365
Molecular FormulaC22H28O3
Molecular Weight340.46 g/mol
Exact Mass340.20
IUPAC Name2,2-di(butan-2-yloxy)-1,2-diphenylethanone
SMILESCCC(C)OC(OC(C)CC)(C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C22H28O3/c1-5-17(3)24-22(25-18(4)6-2,20-15-11-8-12-16-20)21(23)19-13-9-7-10-14-19/h7-18H,5-6H2,1-4H3
InChIKeySSHNNYCRQZIZBQ-UHFFFAOYSA-N
XLogP5.35
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.46
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethoxy-1,2-diphenylethanone;molecular iodine
CID 161260552
2,2-bis(2-methoxyethoxy)-1,2-diphenylethanone
CID 14762562
2-ethyl-1,2-diphenylbutan-1-one
CID 21330983
1-[4-[4-(2,2-dimethoxy-2-phenylacetyl)benzoyl]phenyl]-2,2-dimethoxy-2-phenylethanone
CID 174419072
(2R,3R)-2-hydroxy-3-methyl-1-phenylpentan-1-one
CID 129384215
2,2-bis(2-dimethoxyphosphorylethoxy)-1,2-diphenylethanone
CID 21312878
2-fluoro-3-methyl-1-phenylpentan-1-one
CID 10965397
2-(1-fluoroethyl)-1,2,3-triphenylpropane-1,3-dione
CID 175526561
1-(4-butan-2-ylphenyl)-2-methyl-2-phenylpropan-1-one
CID 43337805
3-hydroxy-1,2,3-triphenyl-2-propan-2-yloxypropan-1-one
CID 19878476
1-phenyl-2-(2-propan-2-yloxyethoxy)butan-1-one
CID 43799153
2-ethyl-1,3-diphenylpropane-1,3-dione
CID 10514968

Frequently Asked Questions

What is the IUPAC name of 2,2-di(butan-2-yloxy)-1,2-diphenylethanone?
The IUPAC name of 2,2-di(butan-2-yloxy)-1,2-diphenylethanone (CID 19035365) is 2,2-di(butan-2-yloxy)-1,2-diphenylethanone.
What is the SMILES notation for 2,2-di(butan-2-yloxy)-1,2-diphenylethanone?
The canonical SMILES for 2,2-di(butan-2-yloxy)-1,2-diphenylethanone is CCC(C)OC(OC(C)CC)(C(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of 2,2-di(butan-2-yloxy)-1,2-diphenylethanone?
The InChIKey is SSHNNYCRQZIZBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O3/c1-5-17(3)24-22(25-18(4)6-2,20-15-11-8-12-16-20)21(23)19-13-9-7-10-14-19/h7-18H,5-6H2,1-4H3.
What are the key properties of 2,2-di(butan-2-yloxy)-1,2-diphenylethanone?
2,2-di(butan-2-yloxy)-1,2-diphenylethanone has a molecular weight of 340.46 g/mol, XLogP of 5.35, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-di(butan-2-yloxy)-1,2-diphenylethanone is sourced from PubChem (CID 19035365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).