3-(4-tert-butylphenyl)-1-cyclopropyl-1-hydroxypropan-2-one

C16H22O2 — CID 103455668

IUPAC3-(4-tert-butylphenyl)-1-cyclopropyl-1-hydroxypropan-2-one
SMILESCC(C)(C)c1ccc(CC(=O)C(O)C2CC2)cc1
InChIInChI=1S/C16H22O2/c1-16(2,3)13-8-4-11(5-9-13)10-14(17)15(18)12-6-7-12/h4-5,8-9,12,15,18H,6-7,10H2,1-3H3
InChIKeyJWTLADXBOUUMIM-UHFFFAOYSA-N
MW246.35 g/mol
LogP2.87
Rot. Bonds4

About 3-(4-tert-butylphenyl)-1-cyclopropyl-1-hydroxypropan-2-one

3-(4-tert-butylphenyl)-1-cyclopropyl-1-hydroxypropan-2-one (PubChem CID 103455668) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-1-cyclopropyl-1-hydroxypropan-2-one.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-1-cyclopropyl-1-hydroxypropan-2-one
PubChem CID103455668
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Name3-(4-tert-butylphenyl)-1-cyclopropyl-1-hydroxypropan-2-one
SMILESCC(C)(C)c1ccc(CC(=O)C(O)C2CC2)cc1
InChIInChI=1S/C16H22O2/c1-16(2,3)13-8-4-11(5-9-13)10-14(17)15(18)12-6-7-12/h4-5,8-9,12,15,18H,6-7,10H2,1-3H3
InChIKeyJWTLADXBOUUMIM-UHFFFAOYSA-N
XLogP2.87
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-tert-butylphenyl)-1-cyclopropylethanol
CID 62608769
2-(4-tert-butylphenyl)-1-cycloheptylethanone
CID 65399375
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2-(4-tert-butylphenyl)-1-(8-oxabicyclo[3.2.1]octan-3-yl)ethanone
CID 171949715
1-(4-tert-butylphenyl)-2-cyclohexyl-2-hydroxyethanone
CID 103457627
1-(4-tert-butylphenyl)-3-cyclopentylsulfanylpropan-2-one
CID 65138954
1-[4-(aminomethyl)cyclohexyl]-2-(4-tert-butylphenyl)ethanone
CID 116592436
3-(3-bromo-5-fluorophenyl)-1-cyclopropyl-1-hydroxypropan-2-one
CID 103455829
1-(4-tert-butylphenyl)-4-hydroxybutan-2-one
CID 141254494
1-(4-tert-butylphenyl)-3-chloropropan-2-one
CID 87878466
1-(4-tert-butylphenyl)-3-(4-methylphenyl)propan-2-one
CID 63409816
2-(4-tert-butylphenyl)-1-(2,2,3,3-tetramethylcyclopropyl)ethanone
CID 114967862

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-1-cyclopropyl-1-hydroxypropan-2-one?
The IUPAC name of 3-(4-tert-butylphenyl)-1-cyclopropyl-1-hydroxypropan-2-one (CID 103455668) is 3-(4-tert-butylphenyl)-1-cyclopropyl-1-hydroxypropan-2-one.
What is the SMILES notation for 3-(4-tert-butylphenyl)-1-cyclopropyl-1-hydroxypropan-2-one?
The canonical SMILES for 3-(4-tert-butylphenyl)-1-cyclopropyl-1-hydroxypropan-2-one is CC(C)(C)c1ccc(CC(=O)C(O)C2CC2)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)-1-cyclopropyl-1-hydroxypropan-2-one?
The InChIKey is JWTLADXBOUUMIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O2/c1-16(2,3)13-8-4-11(5-9-13)10-14(17)15(18)12-6-7-12/h4-5,8-9,12,15,18H,6-7,10H2,1-3H3.
What are the key properties of 3-(4-tert-butylphenyl)-1-cyclopropyl-1-hydroxypropan-2-one?
3-(4-tert-butylphenyl)-1-cyclopropyl-1-hydroxypropan-2-one has a molecular weight of 246.35 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-1-cyclopropyl-1-hydroxypropan-2-one is sourced from PubChem (CID 103455668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).