3,5-ditert-butyl-6-hydroxy-6-prop-2-enylcyclohexa-2,4-dien-1-one

C17H26O2 — CID 134924990

IUPAC3,5-ditert-butyl-6-hydroxy-6-prop-2-enylcyclohexa-2,4-dien-1-one
SMILESC=CCC1(O)C(=O)C=C(C(C)(C)C)C=C1C(C)(C)C
InChIInChI=1S/C17H26O2/c1-8-9-17(19)13(16(5,6)7)10-12(11-14(17)18)15(2,3)4/h8,10-11,19H,1,9H2,2-7H3
InChIKeyQUDRPSXRWIQWBJ-UHFFFAOYSA-N
MW262.39 g/mol
LogP3.82
Rot. Bonds2

About 3,5-ditert-butyl-6-hydroxy-6-prop-2-enylcyclohexa-2,4-dien-1-one

3,5-ditert-butyl-6-hydroxy-6-prop-2-enylcyclohexa-2,4-dien-1-one (PubChem CID 134924990) has the molecular formula C17H26O2 and a molecular weight of 262.39 g/mol. Its IUPAC name is 3,5-ditert-butyl-6-hydroxy-6-prop-2-enylcyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name3,5-ditert-butyl-6-hydroxy-6-prop-2-enylcyclohexa-2,4-dien-1-one
PubChem CID134924990
Molecular FormulaC17H26O2
Molecular Weight262.39 g/mol
Exact Mass262.19
IUPAC Name3,5-ditert-butyl-6-hydroxy-6-prop-2-enylcyclohexa-2,4-dien-1-one
SMILESC=CCC1(O)C(=O)C=C(C(C)(C)C)C=C1C(C)(C)C
InChIInChI=1S/C17H26O2/c1-8-9-17(19)13(16(5,6)7)10-12(11-14(17)18)15(2,3)4/h8,10-11,19H,1,9H2,2-7H3
InChIKeyQUDRPSXRWIQWBJ-UHFFFAOYSA-N
XLogP3.82
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.39
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-ditert-butyl-6-hydroxy-6-prop-2-enylcyclohexa-2,4-dien-1-one?
The IUPAC name of 3,5-ditert-butyl-6-hydroxy-6-prop-2-enylcyclohexa-2,4-dien-1-one (CID 134924990) is 3,5-ditert-butyl-6-hydroxy-6-prop-2-enylcyclohexa-2,4-dien-1-one.
What is the SMILES notation for 3,5-ditert-butyl-6-hydroxy-6-prop-2-enylcyclohexa-2,4-dien-1-one?
The canonical SMILES for 3,5-ditert-butyl-6-hydroxy-6-prop-2-enylcyclohexa-2,4-dien-1-one is C=CCC1(O)C(=O)C=C(C(C)(C)C)C=C1C(C)(C)C.
What is the InChIKey of 3,5-ditert-butyl-6-hydroxy-6-prop-2-enylcyclohexa-2,4-dien-1-one?
The InChIKey is QUDRPSXRWIQWBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O2/c1-8-9-17(19)13(16(5,6)7)10-12(11-14(17)18)15(2,3)4/h8,10-11,19H,1,9H2,2-7H3.
What are the key properties of 3,5-ditert-butyl-6-hydroxy-6-prop-2-enylcyclohexa-2,4-dien-1-one?
3,5-ditert-butyl-6-hydroxy-6-prop-2-enylcyclohexa-2,4-dien-1-one has a molecular weight of 262.39 g/mol, XLogP of 3.82, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-ditert-butyl-6-hydroxy-6-prop-2-enylcyclohexa-2,4-dien-1-one is sourced from PubChem (CID 134924990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).