5-[3-tert-butyl-4-(2-methylpropoxy)phenyl]hexan-2-one

C20H32O2 — CID 83934538

IUPAC5-[3-tert-butyl-4-(2-methylpropoxy)phenyl]hexan-2-one
SMILESCC(=O)CCC(C)c1ccc(OCC(C)C)c(C(C)(C)C)c1
InChIInChI=1S/C20H32O2/c1-14(2)13-22-19-11-10-17(12-18(19)20(5,6)7)15(3)8-9-16(4)21/h10-12,14-15H,8-9,13H2,1-7H3
InChIKeyJZXALQVEEUZDSW-UHFFFAOYSA-N
MW304.47 g/mol
LogP5.49
Rot. Bonds7

About 5-[3-tert-butyl-4-(2-methylpropoxy)phenyl]hexan-2-one

5-[3-tert-butyl-4-(2-methylpropoxy)phenyl]hexan-2-one (PubChem CID 83934538) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is 5-[3-tert-butyl-4-(2-methylpropoxy)phenyl]hexan-2-one.

Molecular Properties

Compound Name5-[3-tert-butyl-4-(2-methylpropoxy)phenyl]hexan-2-one
PubChem CID83934538
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Name5-[3-tert-butyl-4-(2-methylpropoxy)phenyl]hexan-2-one
SMILESCC(=O)CCC(C)c1ccc(OCC(C)C)c(C(C)(C)C)c1
InChIInChI=1S/C20H32O2/c1-14(2)13-22-19-11-10-17(12-18(19)20(5,6)7)15(3)8-9-16(4)21/h10-12,14-15H,8-9,13H2,1-7H3
InChIKeyJZXALQVEEUZDSW-UHFFFAOYSA-N
XLogP5.49
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 ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-tert-butyl-4-(2-methylpropoxy)phenyl]propan-1-amine
CID 82263941
2,4-diamino-1-[3-tert-butyl-4-(2-methylpropoxy)phenyl]butan-1-ol
CID 83934562
5-(4-ethoxy-3-methoxyphenyl)hexan-2-one
CID 83938305
(4-aminophenyl)-[3-tert-butyl-4-(2-methylpropoxy)phenyl]methanone
CID 82263950
1-amino-4-[3-tert-butyl-4-(2-methylpropoxy)phenyl]hexan-2-ol
CID 83934628
2-tert-butyl-4-hept-1-yn-4-yl-1-(2-methylpropoxy)benzene
CID 83934601
2-tert-butyl-4-hex-5-en-3-yl-1-(2-methylpropoxy)benzene
CID 83934607
(E)-3-[3-tert-butyl-4-(2-methylpropoxy)phenyl]hex-2-enoic acid
CID 83958249
5-(3-methoxyphenyl)hexan-2-one
CID 83928904
3-tert-butyl-4-(2-methylpropoxy)benzonitrile
CID 82263936
1-amino-4-(3-tert-butyl-4-ethoxyphenyl)pentan-2-ol
CID 83934400
3-(3-tert-butyl-4-ethoxyphenyl)butanethioamide
CID 83934342

Frequently Asked Questions

What is the IUPAC name of 5-[3-tert-butyl-4-(2-methylpropoxy)phenyl]hexan-2-one?
The IUPAC name of 5-[3-tert-butyl-4-(2-methylpropoxy)phenyl]hexan-2-one (CID 83934538) is 5-[3-tert-butyl-4-(2-methylpropoxy)phenyl]hexan-2-one.
What is the SMILES notation for 5-[3-tert-butyl-4-(2-methylpropoxy)phenyl]hexan-2-one?
The canonical SMILES for 5-[3-tert-butyl-4-(2-methylpropoxy)phenyl]hexan-2-one is CC(=O)CCC(C)c1ccc(OCC(C)C)c(C(C)(C)C)c1.
What is the InChIKey of 5-[3-tert-butyl-4-(2-methylpropoxy)phenyl]hexan-2-one?
The InChIKey is JZXALQVEEUZDSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O2/c1-14(2)13-22-19-11-10-17(12-18(19)20(5,6)7)15(3)8-9-16(4)21/h10-12,14-15H,8-9,13H2,1-7H3.
What are the key properties of 5-[3-tert-butyl-4-(2-methylpropoxy)phenyl]hexan-2-one?
5-[3-tert-butyl-4-(2-methylpropoxy)phenyl]hexan-2-one has a molecular weight of 304.47 g/mol, XLogP of 5.49, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-tert-butyl-4-(2-methylpropoxy)phenyl]hexan-2-one is sourced from PubChem (CID 83934538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).