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

C18H28O3 — CID 134925370

IUPAC2,4-ditert-butyl-6-hydroxy-5-methoxy-6-prop-2-enylcyclohexa-2,4-dien-1-one
SMILESC=CCC1(O)C(=O)C(C(C)(C)C)=CC(C(C)(C)C)=C1OC
InChIInChI=1S/C18H28O3/c1-9-10-18(20)14(19)12(16(2,3)4)11-13(15(18)21-8)17(5,6)7/h9,11,20H,1,10H2,2-8H3
InChIKeyCBLREPFBHOTRLR-UHFFFAOYSA-N
MW292.42 g/mol
LogP3.80
Rot. Bonds3

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

2,4-ditert-butyl-6-hydroxy-5-methoxy-6-prop-2-enylcyclohexa-2,4-dien-1-one (PubChem CID 134925370) has the molecular formula C18H28O3 and a molecular weight of 292.42 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-hydroxy-5-methoxy-6-prop-2-enylcyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name2,4-ditert-butyl-6-hydroxy-5-methoxy-6-prop-2-enylcyclohexa-2,4-dien-1-one
PubChem CID134925370
Molecular FormulaC18H28O3
Molecular Weight292.42 g/mol
Exact Mass292.20
IUPAC Name2,4-ditert-butyl-6-hydroxy-5-methoxy-6-prop-2-enylcyclohexa-2,4-dien-1-one
SMILESC=CCC1(O)C(=O)C(C(C)(C)C)=CC(C(C)(C)C)=C1OC
InChIInChI=1S/C18H28O3/c1-9-10-18(20)14(19)12(16(2,3)4)11-13(15(18)21-8)17(5,6)7/h9,11,20H,1,10H2,2-8H3
InChIKeyCBLREPFBHOTRLR-UHFFFAOYSA-N
XLogP3.80
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,4-Ditert-butyl-6-hydroxy-6-prop-2-enylcyclohexa-2,4-dien-1-one
CID 134985923
2-Ethenyl-4-hydroxy-3-methoxy-4-prop-2-enylcyclobut-2-en-1-one
CID 10607455
4-Hydroxy-3-methoxy-2-(2-methylprop-1-enyl)-4-prop-2-enylcyclobut-2-en-1-one
CID 10488577
4-Hydroxy-3-methoxy-2-propan-2-yl-4-prop-1-en-2-ylcyclobut-2-en-1-one
CID 10512083
2-Ethenyl-4-hydroxy-3-methoxy-4-(2-methylprop-2-enyl)cyclobut-2-en-1-one
CID 10607845
2-Cyclopenta-2,4-dien-1-yl-4-hydroxy-3-propan-2-yloxy-4-prop-1-en-2-ylcyclobut-2-en-1-one
CID 101232691

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-hydroxy-5-methoxy-6-prop-2-enylcyclohexa-2,4-dien-1-one?
The IUPAC name of 2,4-ditert-butyl-6-hydroxy-5-methoxy-6-prop-2-enylcyclohexa-2,4-dien-1-one (CID 134925370) is 2,4-ditert-butyl-6-hydroxy-5-methoxy-6-prop-2-enylcyclohexa-2,4-dien-1-one.
What is the SMILES notation for 2,4-ditert-butyl-6-hydroxy-5-methoxy-6-prop-2-enylcyclohexa-2,4-dien-1-one?
The canonical SMILES for 2,4-ditert-butyl-6-hydroxy-5-methoxy-6-prop-2-enylcyclohexa-2,4-dien-1-one is C=CCC1(O)C(=O)C(C(C)(C)C)=CC(C(C)(C)C)=C1OC.
What is the InChIKey of 2,4-ditert-butyl-6-hydroxy-5-methoxy-6-prop-2-enylcyclohexa-2,4-dien-1-one?
The InChIKey is CBLREPFBHOTRLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O3/c1-9-10-18(20)14(19)12(16(2,3)4)11-13(15(18)21-8)17(5,6)7/h9,11,20H,1,10H2,2-8H3.
What are the key properties of 2,4-ditert-butyl-6-hydroxy-5-methoxy-6-prop-2-enylcyclohexa-2,4-dien-1-one?
2,4-ditert-butyl-6-hydroxy-5-methoxy-6-prop-2-enylcyclohexa-2,4-dien-1-one has a molecular weight of 292.42 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-6-hydroxy-5-methoxy-6-prop-2-enylcyclohexa-2,4-dien-1-one is sourced from PubChem (CID 134925370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).