6-(4-tert-butyl-2,5-dihydroxyphenyl)-6-methylheptan-2-one

C18H28O3 — CID 142003707

IUPAC6-(4-tert-butyl-2,5-dihydroxyphenyl)-6-methylheptan-2-one
SMILESCC(=O)CCCC(C)(C)c1cc(O)c(C(C)(C)C)cc1O
InChIInChI=1S/C18H28O3/c1-12(19)8-7-9-18(5,6)14-11-15(20)13(10-16(14)21)17(2,3)4/h10-11,20-21H,7-9H2,1-6H3
InChIKeyCGFIRGZBYXKYTD-UHFFFAOYSA-N
MW292.42 g/mol
LogP4.43
Rot. Bonds5

About 6-(4-tert-butyl-2,5-dihydroxyphenyl)-6-methylheptan-2-one

6-(4-tert-butyl-2,5-dihydroxyphenyl)-6-methylheptan-2-one (PubChem CID 142003707) has the molecular formula C18H28O3 and a molecular weight of 292.42 g/mol. Its IUPAC name is 6-(4-tert-butyl-2,5-dihydroxyphenyl)-6-methylheptan-2-one.

Molecular Properties

Compound Name6-(4-tert-butyl-2,5-dihydroxyphenyl)-6-methylheptan-2-one
PubChem CID142003707
Molecular FormulaC18H28O3
Molecular Weight292.42 g/mol
Exact Mass292.20
IUPAC Name6-(4-tert-butyl-2,5-dihydroxyphenyl)-6-methylheptan-2-one
SMILESCC(=O)CCCC(C)(C)c1cc(O)c(C(C)(C)C)cc1O
InChIInChI=1S/C18H28O3/c1-12(19)8-7-9-18(5,6)14-11-15(20)13(10-16(14)21)17(2,3)4/h10-11,20-21H,7-9H2,1-6H3
InChIKeyCGFIRGZBYXKYTD-UHFFFAOYSA-N
XLogP4.43
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

6-(4-hydroxyphenyl)-6-methylheptan-2-one
CID 19865043
methyl 5-[5-hydroxy-2-methoxy-4-(2-methyl-6-methylperoxy-6-oxohexan-2-yl)phenyl]-5-methylhexaneperoxoate
CID 88696830
2,5-dihydroxy-4-(2-methylheptan-2-yl)benzoic acid
CID 54329774
methyl 5-(3,5-ditert-butyl-2-hydroxyphenyl)-5-methylhexanoate
CID 19865079
6-methyl-6-(5-methyl-1H-pyrrol-2-yl)heptan-2-one
CID 578832
2-tert-butyl-5-ethylbenzene-1,4-diol
CID 13097614
5-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpentan-2-one
CID 14989154
6-methyl-6-[4-(trifluoromethyl)phenyl]heptan-2-one
CID 148726811
5-ethyl-4-[[2-ethyl-4-hydroxy-5-(2-methylundecan-2-yl)phenyl]methyl]-2-(2-methylundecan-2-yl)phenol
CID 21499187
2,5-bis[4-(dimethylamino)-2-methylbutan-2-yl]benzene-1,4-diol
CID 71336302
methyl 5-(5-chloro-2-hydroxyphenyl)-5-methylhexanoate
CID 19864950
15,15-dimethylhexadecan-2-one
CID 19021221

Frequently Asked Questions

What is the IUPAC name of 6-(4-tert-butyl-2,5-dihydroxyphenyl)-6-methylheptan-2-one?
The IUPAC name of 6-(4-tert-butyl-2,5-dihydroxyphenyl)-6-methylheptan-2-one (CID 142003707) is 6-(4-tert-butyl-2,5-dihydroxyphenyl)-6-methylheptan-2-one.
What is the SMILES notation for 6-(4-tert-butyl-2,5-dihydroxyphenyl)-6-methylheptan-2-one?
The canonical SMILES for 6-(4-tert-butyl-2,5-dihydroxyphenyl)-6-methylheptan-2-one is CC(=O)CCCC(C)(C)c1cc(O)c(C(C)(C)C)cc1O.
What is the InChIKey of 6-(4-tert-butyl-2,5-dihydroxyphenyl)-6-methylheptan-2-one?
The InChIKey is CGFIRGZBYXKYTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O3/c1-12(19)8-7-9-18(5,6)14-11-15(20)13(10-16(14)21)17(2,3)4/h10-11,20-21H,7-9H2,1-6H3.
What are the key properties of 6-(4-tert-butyl-2,5-dihydroxyphenyl)-6-methylheptan-2-one?
6-(4-tert-butyl-2,5-dihydroxyphenyl)-6-methylheptan-2-one has a molecular weight of 292.42 g/mol, XLogP of 4.43, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-tert-butyl-2,5-dihydroxyphenyl)-6-methylheptan-2-one is sourced from PubChem (CID 142003707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).