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

C18H26O5 — CID 15659418

IUPAC6,6-diethyl-3,5-dihydroxy-2,4-bis(2-methylpropanoyl)cyclohexa-2,4-dien-1-one
SMILESCCC1(CC)C(=O)C(C(=O)C(C)C)=C(O)C(C(=O)C(C)C)=C1O
InChIInChI=1S/C18H26O5/c1-7-18(8-2)16(22)11(13(19)9(3)4)15(21)12(17(18)23)14(20)10(5)6/h9-10,21-22H,7-8H2,1-6H3
InChIKeyJQLOQWZSRXJYIL-UHFFFAOYSA-N
MW322.40 g/mol
LogP3.45
Rot. Bonds6

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

6,6-diethyl-3,5-dihydroxy-2,4-bis(2-methylpropanoyl)cyclohexa-2,4-dien-1-one (PubChem CID 15659418) has the molecular formula C18H26O5 and a molecular weight of 322.40 g/mol. Its IUPAC name is 6,6-diethyl-3,5-dihydroxy-2,4-bis(2-methylpropanoyl)cyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name6,6-diethyl-3,5-dihydroxy-2,4-bis(2-methylpropanoyl)cyclohexa-2,4-dien-1-one
PubChem CID15659418
Molecular FormulaC18H26O5
Molecular Weight322.40 g/mol
Exact Mass322.18
IUPAC Name6,6-diethyl-3,5-dihydroxy-2,4-bis(2-methylpropanoyl)cyclohexa-2,4-dien-1-one
SMILESCCC1(CC)C(=O)C(C(=O)C(C)C)=C(O)C(C(=O)C(C)C)=C1O
InChIInChI=1S/C18H26O5/c1-7-18(8-2)16(22)11(13(19)9(3)4)15(21)12(17(18)23)14(20)10(5)6/h9-10,21-22H,7-8H2,1-6H3
InChIKeyJQLOQWZSRXJYIL-UHFFFAOYSA-N
XLogP3.45
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 53.45
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 6,6-diethyl-3,5-dihydroxy-2,4-bis(2-methylpropanoyl)cyclohexa-2,4-dien-1-one?
The IUPAC name of 6,6-diethyl-3,5-dihydroxy-2,4-bis(2-methylpropanoyl)cyclohexa-2,4-dien-1-one (CID 15659418) is 6,6-diethyl-3,5-dihydroxy-2,4-bis(2-methylpropanoyl)cyclohexa-2,4-dien-1-one.
What is the SMILES notation for 6,6-diethyl-3,5-dihydroxy-2,4-bis(2-methylpropanoyl)cyclohexa-2,4-dien-1-one?
The canonical SMILES for 6,6-diethyl-3,5-dihydroxy-2,4-bis(2-methylpropanoyl)cyclohexa-2,4-dien-1-one is CCC1(CC)C(=O)C(C(=O)C(C)C)=C(O)C(C(=O)C(C)C)=C1O.
What is the InChIKey of 6,6-diethyl-3,5-dihydroxy-2,4-bis(2-methylpropanoyl)cyclohexa-2,4-dien-1-one?
The InChIKey is JQLOQWZSRXJYIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O5/c1-7-18(8-2)16(22)11(13(19)9(3)4)15(21)12(17(18)23)14(20)10(5)6/h9-10,21-22H,7-8H2,1-6H3.
What are the key properties of 6,6-diethyl-3,5-dihydroxy-2,4-bis(2-methylpropanoyl)cyclohexa-2,4-dien-1-one?
6,6-diethyl-3,5-dihydroxy-2,4-bis(2-methylpropanoyl)cyclohexa-2,4-dien-1-one has a molecular weight of 322.40 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-diethyl-3,5-dihydroxy-2,4-bis(2-methylpropanoyl)cyclohexa-2,4-dien-1-one is sourced from PubChem (CID 15659418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).