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

C18H28O — CID 83935348

IUPAC4-(5-tert-butyl-2-methylphenyl)-5-methylhexan-3-one
SMILESCCC(=O)C(c1cc(C(C)(C)C)ccc1C)C(C)C
InChIInChI=1S/C18H28O/c1-8-16(19)17(12(2)3)15-11-14(18(5,6)7)10-9-13(15)4/h9-12,17H,8H2,1-7H3
InChIKeyZRUHKCAATHIHNW-UHFFFAOYSA-N
MW260.42 g/mol
LogP5.01
Rot. Bonds4

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

4-(5-tert-butyl-2-methylphenyl)-5-methylhexan-3-one (PubChem CID 83935348) has the molecular formula C18H28O and a molecular weight of 260.42 g/mol. Its IUPAC name is 4-(5-tert-butyl-2-methylphenyl)-5-methylhexan-3-one.

Molecular Properties

Compound Name4-(5-tert-butyl-2-methylphenyl)-5-methylhexan-3-one
PubChem CID83935348
Molecular FormulaC18H28O
Molecular Weight260.42 g/mol
Exact Mass260.21
IUPAC Name4-(5-tert-butyl-2-methylphenyl)-5-methylhexan-3-one
SMILESCCC(=O)C(c1cc(C(C)(C)C)ccc1C)C(C)C
InChIInChI=1S/C18H28O/c1-8-16(19)17(12(2)3)15-11-14(18(5,6)7)10-9-13(15)4/h9-12,17H,8H2,1-7H3
InChIKeyZRUHKCAATHIHNW-UHFFFAOYSA-N
XLogP5.01
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500260.42
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-(5-tert-butyl-2-methylphenyl)-5-methylhexan-3-one?
The IUPAC name of 4-(5-tert-butyl-2-methylphenyl)-5-methylhexan-3-one (CID 83935348) is 4-(5-tert-butyl-2-methylphenyl)-5-methylhexan-3-one.
What is the SMILES notation for 4-(5-tert-butyl-2-methylphenyl)-5-methylhexan-3-one?
The canonical SMILES for 4-(5-tert-butyl-2-methylphenyl)-5-methylhexan-3-one is CCC(=O)C(c1cc(C(C)(C)C)ccc1C)C(C)C.
What is the InChIKey of 4-(5-tert-butyl-2-methylphenyl)-5-methylhexan-3-one?
The InChIKey is ZRUHKCAATHIHNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O/c1-8-16(19)17(12(2)3)15-11-14(18(5,6)7)10-9-13(15)4/h9-12,17H,8H2,1-7H3.
What are the key properties of 4-(5-tert-butyl-2-methylphenyl)-5-methylhexan-3-one?
4-(5-tert-butyl-2-methylphenyl)-5-methylhexan-3-one has a molecular weight of 260.42 g/mol, XLogP of 5.01, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-tert-butyl-2-methylphenyl)-5-methylhexan-3-one is sourced from PubChem (CID 83935348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).