6-(3-tert-butyl-2-ethoxy-5-methylphenyl)-2-methylhexan-3-one

C20H32O2 — CID 83943073

IUPAC6-(3-tert-butyl-2-ethoxy-5-methylphenyl)-2-methylhexan-3-one
SMILESCCOc1c(CCCC(=O)C(C)C)cc(C)cc1C(C)(C)C
InChIInChI=1S/C20H32O2/c1-8-22-19-16(10-9-11-18(21)14(2)3)12-15(4)13-17(19)20(5,6)7/h12-14H,8-11H2,1-7H3
InChIKeyLFTWTKLXFPITIM-UHFFFAOYSA-N
MW304.47 g/mol
LogP5.24
Rot. Bonds7

About 6-(3-tert-butyl-2-ethoxy-5-methylphenyl)-2-methylhexan-3-one

6-(3-tert-butyl-2-ethoxy-5-methylphenyl)-2-methylhexan-3-one (PubChem CID 83943073) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is 6-(3-tert-butyl-2-ethoxy-5-methylphenyl)-2-methylhexan-3-one.

Molecular Properties

Compound Name6-(3-tert-butyl-2-ethoxy-5-methylphenyl)-2-methylhexan-3-one
PubChem CID83943073
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Name6-(3-tert-butyl-2-ethoxy-5-methylphenyl)-2-methylhexan-3-one
SMILESCCOc1c(CCCC(=O)C(C)C)cc(C)cc1C(C)(C)C
InChIInChI=1S/C20H32O2/c1-8-22-19-16(10-9-11-18(21)14(2)3)12-15(4)13-17(19)20(5,6)7/h12-14H,8-11H2,1-7H3
InChIKeyLFTWTKLXFPITIM-UHFFFAOYSA-N
XLogP5.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.47
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-tert-butyl-2-ethoxy-5-methylphenyl)heptane-3,4-diol
CID 83943134
7-(2-chloro-3-ethoxy-5-methylphenyl)-2-methylheptan-3-one
CID 155189088
3-(3,5-ditert-butyl-2-ethoxyphenyl)propanoic acid
CID 21199705
3-(3,5-ditert-butyl-2-ethoxyphenyl)propan-1-ol
CID 21199253
ethyl 3-tert-butyl-2-ethoxy-5-methylbenzoate
CID 82551645
6-(5-chloro-2-ethoxy-3,6-dimethylphenyl)-2-methylhexan-3-one
CID 83940616
3-(3-tert-butyl-2,5-diethoxyphenyl)propan-1-amine
CID 21497981
1-(3-tert-butyl-2-ethoxy-5-methylphenyl)prop-2-en-1-one
CID 83959288
8-(2-chloro-5-ethoxyphenyl)-2-methyloctan-3-one;ethane
CID 156860614
6-(2,4-dimethylphenyl)-2-methylhexan-3-one
CID 83928031
7-(2-fluoro-5-methyl-3-propoxyphenyl)-2-methylheptan-3-one
CID 166117840
3-(3-tert-butyl-2-ethoxy-5-methylphenyl)butane-1-thiol
CID 83943023

Frequently Asked Questions

What is the IUPAC name of 6-(3-tert-butyl-2-ethoxy-5-methylphenyl)-2-methylhexan-3-one?
The IUPAC name of 6-(3-tert-butyl-2-ethoxy-5-methylphenyl)-2-methylhexan-3-one (CID 83943073) is 6-(3-tert-butyl-2-ethoxy-5-methylphenyl)-2-methylhexan-3-one.
What is the SMILES notation for 6-(3-tert-butyl-2-ethoxy-5-methylphenyl)-2-methylhexan-3-one?
The canonical SMILES for 6-(3-tert-butyl-2-ethoxy-5-methylphenyl)-2-methylhexan-3-one is CCOc1c(CCCC(=O)C(C)C)cc(C)cc1C(C)(C)C.
What is the InChIKey of 6-(3-tert-butyl-2-ethoxy-5-methylphenyl)-2-methylhexan-3-one?
The InChIKey is LFTWTKLXFPITIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O2/c1-8-22-19-16(10-9-11-18(21)14(2)3)12-15(4)13-17(19)20(5,6)7/h12-14H,8-11H2,1-7H3.
What are the key properties of 6-(3-tert-butyl-2-ethoxy-5-methylphenyl)-2-methylhexan-3-one?
6-(3-tert-butyl-2-ethoxy-5-methylphenyl)-2-methylhexan-3-one has a molecular weight of 304.47 g/mol, XLogP of 5.24, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-tert-butyl-2-ethoxy-5-methylphenyl)-2-methylhexan-3-one is sourced from PubChem (CID 83943073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).