(E)-6-(3,5-ditert-butyl-4-hydroxyphenyl)hex-5-ene-2,4-dione

C20H28O3 — CID 173345608

IUPAC(E)-6-(3,5-ditert-butyl-4-hydroxyphenyl)hex-5-ene-2,4-dione
SMILESCC(=O)CC(=O)/C=C/c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C20H28O3/c1-13(21)10-15(22)9-8-14-11-16(19(2,3)4)18(23)17(12-14)20(5,6)7/h8-9,11-12,23H,10H2,1-7H3/b9-8+
InChIKeyJXXVOZIOKKQSQT-CMDGGOBGSA-N
MW316.44 g/mol
LogP4.55
Rot. Bonds4

About (E)-6-(3,5-ditert-butyl-4-hydroxyphenyl)hex-5-ene-2,4-dione

(E)-6-(3,5-ditert-butyl-4-hydroxyphenyl)hex-5-ene-2,4-dione (PubChem CID 173345608) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is (E)-6-(3,5-ditert-butyl-4-hydroxyphenyl)hex-5-ene-2,4-dione.

Molecular Properties

Compound Name(E)-6-(3,5-ditert-butyl-4-hydroxyphenyl)hex-5-ene-2,4-dione
PubChem CID173345608
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name(E)-6-(3,5-ditert-butyl-4-hydroxyphenyl)hex-5-ene-2,4-dione
SMILESCC(=O)CC(=O)/C=C/c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C20H28O3/c1-13(21)10-15(22)9-8-14-11-16(19(2,3)4)18(23)17(12-14)20(5,6)7/h8-9,11-12,23H,10H2,1-7H3/b9-8+
InChIKeyJXXVOZIOKKQSQT-CMDGGOBGSA-N
XLogP4.55
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoic acid
CID 689095
3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoyl]prop-2-enehydrazide
CID 139466693
4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxobut-3-enoxy]benzoic acid
CID 54301895
(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(2-methoxyethyl)prop-2-enamide
CID 24843641
S-[3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enyl] ethanethioate
CID 169458363
1,7-bis(3,4,5-trihydroxyphenyl)hepta-1,6-diene-3,5-dione
CID 85325543
1-(3-tert-butyl-4-hydroxyphenyl)-5,5-dimethylhex-1-en-3-one
CID 173361101
1-(azepan-1-yl)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-en-1-one
CID 57113066
(E)-N-benzhydryl-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enamide
CID 24843635
(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(2,5-dihydroxyphenyl)prop-2-en-1-one
CID 11417320
1-(3,5-ditert-butyl-4-hydroxyphenyl)propan-2-one
CID 20708554
ethyl 3-[3-tert-butyl-5-(2,3-dimethylbutan-2-yl)-4-hydroxyphenyl]prop-2-enoate
CID 88843385

Frequently Asked Questions

What is the IUPAC name of (E)-6-(3,5-ditert-butyl-4-hydroxyphenyl)hex-5-ene-2,4-dione?
The IUPAC name of (E)-6-(3,5-ditert-butyl-4-hydroxyphenyl)hex-5-ene-2,4-dione (CID 173345608) is (E)-6-(3,5-ditert-butyl-4-hydroxyphenyl)hex-5-ene-2,4-dione.
What is the SMILES notation for (E)-6-(3,5-ditert-butyl-4-hydroxyphenyl)hex-5-ene-2,4-dione?
The canonical SMILES for (E)-6-(3,5-ditert-butyl-4-hydroxyphenyl)hex-5-ene-2,4-dione is CC(=O)CC(=O)/C=C/c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of (E)-6-(3,5-ditert-butyl-4-hydroxyphenyl)hex-5-ene-2,4-dione?
The InChIKey is JXXVOZIOKKQSQT-CMDGGOBGSA-N. The full InChI is InChI=1S/C20H28O3/c1-13(21)10-15(22)9-8-14-11-16(19(2,3)4)18(23)17(12-14)20(5,6)7/h8-9,11-12,23H,10H2,1-7H3/b9-8+.
What are the key properties of (E)-6-(3,5-ditert-butyl-4-hydroxyphenyl)hex-5-ene-2,4-dione?
(E)-6-(3,5-ditert-butyl-4-hydroxyphenyl)hex-5-ene-2,4-dione has a molecular weight of 316.44 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-(3,5-ditert-butyl-4-hydroxyphenyl)hex-5-ene-2,4-dione is sourced from PubChem (CID 173345608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).