1-(4-tert-butylphenyl)-3-(1,3-dioxolan-2-yl)propan-1-one

C16H22O3 — CID 2757286

IUPAC1-(4-tert-butylphenyl)-3-(1,3-dioxolan-2-yl)propan-1-one
SMILESCC(C)(C)c1ccc(C(=O)CCC2OCCO2)cc1
InChIInChI=1S/C16H22O3/c1-16(2,3)13-6-4-12(5-7-13)14(17)8-9-15-18-10-11-19-15/h4-7,15H,8-11H2,1-3H3
InChIKeySPKXAMCESUCLEM-UHFFFAOYSA-N
MW262.35 g/mol
LogP3.32
Rot. Bonds4

About 1-(4-tert-butylphenyl)-3-(1,3-dioxolan-2-yl)propan-1-one

1-(4-tert-butylphenyl)-3-(1,3-dioxolan-2-yl)propan-1-one (PubChem CID 2757286) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-3-(1,3-dioxolan-2-yl)propan-1-one.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-3-(1,3-dioxolan-2-yl)propan-1-one
PubChem CID2757286
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Name1-(4-tert-butylphenyl)-3-(1,3-dioxolan-2-yl)propan-1-one
SMILESCC(C)(C)c1ccc(C(=O)CCC2OCCO2)cc1
InChIInChI=1S/C16H22O3/c1-16(2,3)13-6-4-12(5-7-13)14(17)8-9-15-18-10-11-19-15/h4-7,15H,8-11H2,1-3H3
InChIKeySPKXAMCESUCLEM-UHFFFAOYSA-N
XLogP3.32
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-tert-butylphenyl)-5-(1,3-dioxolan-2-yl)pent-2-enoic acid
CID 68870272
3-(1,3-dioxolan-2-yl)-1-phenylpropan-1-one
CID 2758705
3-(1,3-dioxolan-2-yl)-1-(4-isocyanophenyl)propan-1-one
CID 171744513
1-(4-tert-butylphenyl)-3-(1-methylpiperidin-4-yl)propan-1-one
CID 147617765
1-(4-tert-butylphenyl)-3-[4-[hydroxy(diphenyl)methyl]cyclohexyl]propan-1-one
CID 118329134
1-(4-tert-butylphenyl)-5,5,5-trifluoropentan-1-one
CID 115792152
(4-tert-butylphenyl)-(oxolan-2-yl)methanone
CID 43160044
3-(1,3-dioxolan-2-yl)-1-(3-fluorophenyl)propan-1-one
CID 2758695
1-(4-tert-butylphenyl)-3-methylsulfonylpropan-1-one
CID 114969556
1-(4-tert-butylphenyl)dodecan-1-one
CID 146005513
2-[2-(4-tert-butylphenyl)-3,3-difluoroprop-2-enyl]-1,3-dioxolane
CID 175602385
1,5-bis(4-tert-butylphenyl)pentane-1,3,5-trione
CID 66932735

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-3-(1,3-dioxolan-2-yl)propan-1-one?
The IUPAC name of 1-(4-tert-butylphenyl)-3-(1,3-dioxolan-2-yl)propan-1-one (CID 2757286) is 1-(4-tert-butylphenyl)-3-(1,3-dioxolan-2-yl)propan-1-one.
What is the SMILES notation for 1-(4-tert-butylphenyl)-3-(1,3-dioxolan-2-yl)propan-1-one?
The canonical SMILES for 1-(4-tert-butylphenyl)-3-(1,3-dioxolan-2-yl)propan-1-one is CC(C)(C)c1ccc(C(=O)CCC2OCCO2)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)-3-(1,3-dioxolan-2-yl)propan-1-one?
The InChIKey is SPKXAMCESUCLEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O3/c1-16(2,3)13-6-4-12(5-7-13)14(17)8-9-15-18-10-11-19-15/h4-7,15H,8-11H2,1-3H3.
What are the key properties of 1-(4-tert-butylphenyl)-3-(1,3-dioxolan-2-yl)propan-1-one?
1-(4-tert-butylphenyl)-3-(1,3-dioxolan-2-yl)propan-1-one has a molecular weight of 262.35 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-3-(1,3-dioxolan-2-yl)propan-1-one is sourced from PubChem (CID 2757286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).