1-(3-tert-butylphenyl)-2,2-dimethoxy-2-phenylethanone

C20H24O3 — CID 15697899

IUPAC1-(3-tert-butylphenyl)-2,2-dimethoxy-2-phenylethanone
SMILESCOC(OC)(C(=O)c1cccc(C(C)(C)C)c1)c1ccccc1
InChIInChI=1S/C20H24O3/c1-19(2,3)17-13-9-10-15(14-17)18(21)20(22-4,23-5)16-11-7-6-8-12-16/h6-14H,1-5H3
InChIKeyJQYPXTBQDRSOFQ-UHFFFAOYSA-N
MW312.41 g/mol
LogP4.31
Rot. Bonds5

About 1-(3-tert-butylphenyl)-2,2-dimethoxy-2-phenylethanone

1-(3-tert-butylphenyl)-2,2-dimethoxy-2-phenylethanone (PubChem CID 15697899) has the molecular formula C20H24O3 and a molecular weight of 312.41 g/mol. Its IUPAC name is 1-(3-tert-butylphenyl)-2,2-dimethoxy-2-phenylethanone.

Molecular Properties

Compound Name1-(3-tert-butylphenyl)-2,2-dimethoxy-2-phenylethanone
PubChem CID15697899
Molecular FormulaC20H24O3
Molecular Weight312.41 g/mol
Exact Mass312.17
IUPAC Name1-(3-tert-butylphenyl)-2,2-dimethoxy-2-phenylethanone
SMILESCOC(OC)(C(=O)c1cccc(C(C)(C)C)c1)c1ccccc1
InChIInChI=1S/C20H24O3/c1-19(2,3)17-13-9-10-15(14-17)18(21)20(22-4,23-5)16-11-7-6-8-12-16/h6-14H,1-5H3
InChIKeyJQYPXTBQDRSOFQ-UHFFFAOYSA-N
XLogP4.31
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 54.31
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-2-phenylacetophenone
CID 90571
Benzoin ethyl ether
CID 101778
Methyl Benzoin
CID 98097
Benzoic acid, 4-benzoyl-, methyl ester
CID 349620
Ethanone, 2-(1-methylethoxy)-1,2-diphenyl-
CID 110912
2-Oxo-2-phenylethyl 4-methylbenzoate
CID 570679
Benzoin acetate
CID 95416
DL-Benzoin benzoate
CID 246708
Benzoin isobutyl ether
CID 90794
methyl 4-[(E)-3-oxo-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzoate
CID 13632690
4-tert-Butylbenzoic anhydride
CID 14962255
Ethanone, 2,2-diethoxy-1,2-diphenyl-
CID 3084853

Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butylphenyl)-2,2-dimethoxy-2-phenylethanone?
The IUPAC name of 1-(3-tert-butylphenyl)-2,2-dimethoxy-2-phenylethanone (CID 15697899) is 1-(3-tert-butylphenyl)-2,2-dimethoxy-2-phenylethanone.
What is the SMILES notation for 1-(3-tert-butylphenyl)-2,2-dimethoxy-2-phenylethanone?
The canonical SMILES for 1-(3-tert-butylphenyl)-2,2-dimethoxy-2-phenylethanone is COC(OC)(C(=O)c1cccc(C(C)(C)C)c1)c1ccccc1.
What is the InChIKey of 1-(3-tert-butylphenyl)-2,2-dimethoxy-2-phenylethanone?
The InChIKey is JQYPXTBQDRSOFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O3/c1-19(2,3)17-13-9-10-15(14-17)18(21)20(22-4,23-5)16-11-7-6-8-12-16/h6-14H,1-5H3.
What are the key properties of 1-(3-tert-butylphenyl)-2,2-dimethoxy-2-phenylethanone?
1-(3-tert-butylphenyl)-2,2-dimethoxy-2-phenylethanone has a molecular weight of 312.41 g/mol, XLogP of 4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butylphenyl)-2,2-dimethoxy-2-phenylethanone is sourced from PubChem (CID 15697899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).