3,5-dihydroxy-6,6-dimethyl-2,4-bis(2-methylpropanoyl)cyclohexa-2,4-dien-1-one

C16H22O5 — CID 15659417

IUPAC3,5-dihydroxy-6,6-dimethyl-2,4-bis(2-methylpropanoyl)cyclohexa-2,4-dien-1-one
SMILESCC(C)C(=O)C1=C(O)C(C(=O)C(C)C)=C(O)C(C)(C)C1=O
InChIInChI=1S/C16H22O5/c1-7(2)11(17)9-13(19)10(12(18)8(3)4)15(21)16(5,6)14(9)20/h7-8,19-20H,1-6H3
InChIKeyMRAYMQQKMGSTLP-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.67
Rot. Bonds4

About 3,5-dihydroxy-6,6-dimethyl-2,4-bis(2-methylpropanoyl)cyclohexa-2,4-dien-1-one

3,5-dihydroxy-6,6-dimethyl-2,4-bis(2-methylpropanoyl)cyclohexa-2,4-dien-1-one (PubChem CID 15659417) has the molecular formula C16H22O5 and a molecular weight of 294.35 g/mol. Its IUPAC name is 3,5-dihydroxy-6,6-dimethyl-2,4-bis(2-methylpropanoyl)cyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name3,5-dihydroxy-6,6-dimethyl-2,4-bis(2-methylpropanoyl)cyclohexa-2,4-dien-1-one
PubChem CID15659417
Molecular FormulaC16H22O5
Molecular Weight294.35 g/mol
Exact Mass294.15
IUPAC Name3,5-dihydroxy-6,6-dimethyl-2,4-bis(2-methylpropanoyl)cyclohexa-2,4-dien-1-one
SMILESCC(C)C(=O)C1=C(O)C(C(=O)C(C)C)=C(O)C(C)(C)C1=O
InChIInChI=1S/C16H22O5/c1-7(2)11(17)9-13(19)10(12(18)8(3)4)15(21)16(5,6)14(9)20/h7-8,19-20H,1-6H3
InChIKeyMRAYMQQKMGSTLP-UHFFFAOYSA-N
XLogP2.67
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-6,6-dimethyl-2,4-bis(2-methylpropanoyl)cyclohexa-2,4-dien-1-one?
The IUPAC name of 3,5-dihydroxy-6,6-dimethyl-2,4-bis(2-methylpropanoyl)cyclohexa-2,4-dien-1-one (CID 15659417) is 3,5-dihydroxy-6,6-dimethyl-2,4-bis(2-methylpropanoyl)cyclohexa-2,4-dien-1-one.
What is the SMILES notation for 3,5-dihydroxy-6,6-dimethyl-2,4-bis(2-methylpropanoyl)cyclohexa-2,4-dien-1-one?
The canonical SMILES for 3,5-dihydroxy-6,6-dimethyl-2,4-bis(2-methylpropanoyl)cyclohexa-2,4-dien-1-one is CC(C)C(=O)C1=C(O)C(C(=O)C(C)C)=C(O)C(C)(C)C1=O.
What is the InChIKey of 3,5-dihydroxy-6,6-dimethyl-2,4-bis(2-methylpropanoyl)cyclohexa-2,4-dien-1-one?
The InChIKey is MRAYMQQKMGSTLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O5/c1-7(2)11(17)9-13(19)10(12(18)8(3)4)15(21)16(5,6)14(9)20/h7-8,19-20H,1-6H3.
What are the key properties of 3,5-dihydroxy-6,6-dimethyl-2,4-bis(2-methylpropanoyl)cyclohexa-2,4-dien-1-one?
3,5-dihydroxy-6,6-dimethyl-2,4-bis(2-methylpropanoyl)cyclohexa-2,4-dien-1-one has a molecular weight of 294.35 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dihydroxy-6,6-dimethyl-2,4-bis(2-methylpropanoyl)cyclohexa-2,4-dien-1-one is sourced from PubChem (CID 15659417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).