3,5-dihydroxy-4,6,6-trimethyl-2-(3-phenylpropanoyl)cyclohexa-2,4-dien-1-one

C18H20O4 — CID 127043086

IUPAC3,5-dihydroxy-4,6,6-trimethyl-2-(3-phenylpropanoyl)cyclohexa-2,4-dien-1-one
SMILESCC1=C(O)C(C)(C)C(=O)C(C(=O)CCc2ccccc2)=C1O
InChIInChI=1S/C18H20O4/c1-11-15(20)14(17(22)18(2,3)16(11)21)13(19)10-9-12-7-5-4-6-8-12/h4-8,20-21H,9-10H2,1-3H3
InChIKeyXJPOYIMDQXGWDV-UHFFFAOYSA-N
MW300.35 g/mol
LogP3.44
Rot. Bonds4

About 3,5-dihydroxy-4,6,6-trimethyl-2-(3-phenylpropanoyl)cyclohexa-2,4-dien-1-one

3,5-dihydroxy-4,6,6-trimethyl-2-(3-phenylpropanoyl)cyclohexa-2,4-dien-1-one (PubChem CID 127043086) has the molecular formula C18H20O4 and a molecular weight of 300.35 g/mol. Its IUPAC name is 3,5-dihydroxy-4,6,6-trimethyl-2-(3-phenylpropanoyl)cyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name3,5-dihydroxy-4,6,6-trimethyl-2-(3-phenylpropanoyl)cyclohexa-2,4-dien-1-one
PubChem CID127043086
Molecular FormulaC18H20O4
Molecular Weight300.35 g/mol
Exact Mass300.14
IUPAC Name3,5-dihydroxy-4,6,6-trimethyl-2-(3-phenylpropanoyl)cyclohexa-2,4-dien-1-one
SMILESCC1=C(O)C(C)(C)C(=O)C(C(=O)CCc2ccccc2)=C1O
InChIInChI=1S/C18H20O4/c1-11-15(20)14(17(22)18(2,3)16(11)21)13(19)10-9-12-7-5-4-6-8-12/h4-8,20-21H,9-10H2,1-3H3
InChIKeyXJPOYIMDQXGWDV-UHFFFAOYSA-N
XLogP3.44
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-dihydroxy-4,6,6-trimethyl-2-(3-phenylpropanoyl)cyclohexa-2,4-dien-1-one?
The IUPAC name of 3,5-dihydroxy-4,6,6-trimethyl-2-(3-phenylpropanoyl)cyclohexa-2,4-dien-1-one (CID 127043086) is 3,5-dihydroxy-4,6,6-trimethyl-2-(3-phenylpropanoyl)cyclohexa-2,4-dien-1-one.
What is the SMILES notation for 3,5-dihydroxy-4,6,6-trimethyl-2-(3-phenylpropanoyl)cyclohexa-2,4-dien-1-one?
The canonical SMILES for 3,5-dihydroxy-4,6,6-trimethyl-2-(3-phenylpropanoyl)cyclohexa-2,4-dien-1-one is CC1=C(O)C(C)(C)C(=O)C(C(=O)CCc2ccccc2)=C1O.
What is the InChIKey of 3,5-dihydroxy-4,6,6-trimethyl-2-(3-phenylpropanoyl)cyclohexa-2,4-dien-1-one?
The InChIKey is XJPOYIMDQXGWDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O4/c1-11-15(20)14(17(22)18(2,3)16(11)21)13(19)10-9-12-7-5-4-6-8-12/h4-8,20-21H,9-10H2,1-3H3.
What are the key properties of 3,5-dihydroxy-4,6,6-trimethyl-2-(3-phenylpropanoyl)cyclohexa-2,4-dien-1-one?
3,5-dihydroxy-4,6,6-trimethyl-2-(3-phenylpropanoyl)cyclohexa-2,4-dien-1-one has a molecular weight of 300.35 g/mol, XLogP of 3.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dihydroxy-4,6,6-trimethyl-2-(3-phenylpropanoyl)cyclohexa-2,4-dien-1-one is sourced from PubChem (CID 127043086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).