4-(5-tert-butyl-2-ethoxyphenyl)-5-methylhexan-3-one

C19H30O2 — CID 83935471

IUPAC4-(5-tert-butyl-2-ethoxyphenyl)-5-methylhexan-3-one
SMILESCCOc1ccc(C(C)(C)C)cc1C(C(=O)CC)C(C)C
InChIInChI=1S/C19H30O2/c1-8-16(20)18(13(3)4)15-12-14(19(5,6)7)10-11-17(15)21-9-2/h10-13,18H,8-9H2,1-7H3
InChIKeyOGMDCIWIYPYOEH-UHFFFAOYSA-N
MW290.45 g/mol
LogP5.10
Rot. Bonds6

About 4-(5-tert-butyl-2-ethoxyphenyl)-5-methylhexan-3-one

4-(5-tert-butyl-2-ethoxyphenyl)-5-methylhexan-3-one (PubChem CID 83935471) has the molecular formula C19H30O2 and a molecular weight of 290.45 g/mol. Its IUPAC name is 4-(5-tert-butyl-2-ethoxyphenyl)-5-methylhexan-3-one.

Molecular Properties

Compound Name4-(5-tert-butyl-2-ethoxyphenyl)-5-methylhexan-3-one
PubChem CID83935471
Molecular FormulaC19H30O2
Molecular Weight290.45 g/mol
Exact Mass290.22
IUPAC Name4-(5-tert-butyl-2-ethoxyphenyl)-5-methylhexan-3-one
SMILESCCOc1ccc(C(C)(C)C)cc1C(C(=O)CC)C(C)C
InChIInChI=1S/C19H30O2/c1-8-16(20)18(13(3)4)15-12-14(19(5,6)7)10-11-17(15)21-9-2/h10-13,18H,8-9H2,1-7H3
InChIKeyOGMDCIWIYPYOEH-UHFFFAOYSA-N
XLogP5.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.45
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(5-tert-butyl-2-methylphenyl)-5-methylhexan-3-one
CID 83935348
1-(5-tert-butyl-2-ethoxyphenyl)propan-1-one
CID 82053491
1-(5-tert-butyl-2-methoxyphenyl)-1-hydroxybutan-2-one
CID 116835810
3-(5-tert-butyl-2-ethoxyphenyl)hexanoic acid
CID 83958349
ethyl 2-(5-tert-butyl-2-ethoxyphenyl)acetate
CID 82553794
1-(5-tert-butyl-2-ethoxyphenyl)propan-2-amine;hydrochloride
CID 170893780
2-[2-ethoxy-5-(2-methylbutan-2-yl)phenyl]acetic acid
CID 4992587
1-(5-tert-butyl-2-propoxyphenyl)propan-1-ol
CID 82264401
5-tert-butyl-2-ethoxy-N-methylaniline
CID 82264357
1-(5-tert-butyl-2-ethoxyphenyl)-2-propylsulfanylethanone
CID 82053513
2-(4-ethoxy-3-fluorophenyl)-2,4-dimethylpentanoic acid
CID 112519778
2-[2-ethoxy-5-(trifluoromethyl)phenyl]acetic acid
CID 82262840

Frequently Asked Questions

What is the IUPAC name of 4-(5-tert-butyl-2-ethoxyphenyl)-5-methylhexan-3-one?
The IUPAC name of 4-(5-tert-butyl-2-ethoxyphenyl)-5-methylhexan-3-one (CID 83935471) is 4-(5-tert-butyl-2-ethoxyphenyl)-5-methylhexan-3-one.
What is the SMILES notation for 4-(5-tert-butyl-2-ethoxyphenyl)-5-methylhexan-3-one?
The canonical SMILES for 4-(5-tert-butyl-2-ethoxyphenyl)-5-methylhexan-3-one is CCOc1ccc(C(C)(C)C)cc1C(C(=O)CC)C(C)C.
What is the InChIKey of 4-(5-tert-butyl-2-ethoxyphenyl)-5-methylhexan-3-one?
The InChIKey is OGMDCIWIYPYOEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O2/c1-8-16(20)18(13(3)4)15-12-14(19(5,6)7)10-11-17(15)21-9-2/h10-13,18H,8-9H2,1-7H3.
What are the key properties of 4-(5-tert-butyl-2-ethoxyphenyl)-5-methylhexan-3-one?
4-(5-tert-butyl-2-ethoxyphenyl)-5-methylhexan-3-one has a molecular weight of 290.45 g/mol, XLogP of 5.10, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-tert-butyl-2-ethoxyphenyl)-5-methylhexan-3-one is sourced from PubChem (CID 83935471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).