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

C22H34O5 — CID 15659420

IUPAC6,6-dibutyl-3,5-dihydroxy-2,4-bis(2-methylpropanoyl)cyclohexa-2,4-dien-1-one
SMILESCCCCC1(CCCC)C(=O)C(C(=O)C(C)C)=C(O)C(C(=O)C(C)C)=C1O
InChIInChI=1S/C22H34O5/c1-7-9-11-22(12-10-8-2)20(26)15(17(23)13(3)4)19(25)16(21(22)27)18(24)14(5)6/h13-14,25-26H,7-12H2,1-6H3
InChIKeyYAAYZDBDAVXWFW-UHFFFAOYSA-N
MW378.51 g/mol
LogP5.01
Rot. Bonds10

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

6,6-dibutyl-3,5-dihydroxy-2,4-bis(2-methylpropanoyl)cyclohexa-2,4-dien-1-one (PubChem CID 15659420) has the molecular formula C22H34O5 and a molecular weight of 378.51 g/mol. Its IUPAC name is 6,6-dibutyl-3,5-dihydroxy-2,4-bis(2-methylpropanoyl)cyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name6,6-dibutyl-3,5-dihydroxy-2,4-bis(2-methylpropanoyl)cyclohexa-2,4-dien-1-one
PubChem CID15659420
Molecular FormulaC22H34O5
Molecular Weight378.51 g/mol
Exact Mass378.24
IUPAC Name6,6-dibutyl-3,5-dihydroxy-2,4-bis(2-methylpropanoyl)cyclohexa-2,4-dien-1-one
SMILESCCCCC1(CCCC)C(=O)C(C(=O)C(C)C)=C(O)C(C(=O)C(C)C)=C1O
InChIInChI=1S/C22H34O5/c1-7-9-11-22(12-10-8-2)20(26)15(17(23)13(3)4)19(25)16(21(22)27)18(24)14(5)6/h13-14,25-26H,7-12H2,1-6H3
InChIKeyYAAYZDBDAVXWFW-UHFFFAOYSA-N
XLogP5.01
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.51
LogP ≤ 55.01
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-dibutyl-3,5-dihydroxy-2,4-bis(2-methylpropanoyl)cyclohexa-2,4-dien-1-one?
The IUPAC name of 6,6-dibutyl-3,5-dihydroxy-2,4-bis(2-methylpropanoyl)cyclohexa-2,4-dien-1-one (CID 15659420) is 6,6-dibutyl-3,5-dihydroxy-2,4-bis(2-methylpropanoyl)cyclohexa-2,4-dien-1-one.
What is the SMILES notation for 6,6-dibutyl-3,5-dihydroxy-2,4-bis(2-methylpropanoyl)cyclohexa-2,4-dien-1-one?
The canonical SMILES for 6,6-dibutyl-3,5-dihydroxy-2,4-bis(2-methylpropanoyl)cyclohexa-2,4-dien-1-one is CCCCC1(CCCC)C(=O)C(C(=O)C(C)C)=C(O)C(C(=O)C(C)C)=C1O.
What is the InChIKey of 6,6-dibutyl-3,5-dihydroxy-2,4-bis(2-methylpropanoyl)cyclohexa-2,4-dien-1-one?
The InChIKey is YAAYZDBDAVXWFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O5/c1-7-9-11-22(12-10-8-2)20(26)15(17(23)13(3)4)19(25)16(21(22)27)18(24)14(5)6/h13-14,25-26H,7-12H2,1-6H3.
What are the key properties of 6,6-dibutyl-3,5-dihydroxy-2,4-bis(2-methylpropanoyl)cyclohexa-2,4-dien-1-one?
6,6-dibutyl-3,5-dihydroxy-2,4-bis(2-methylpropanoyl)cyclohexa-2,4-dien-1-one has a molecular weight of 378.51 g/mol, XLogP of 5.01, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dibutyl-3,5-dihydroxy-2,4-bis(2-methylpropanoyl)cyclohexa-2,4-dien-1-one is sourced from PubChem (CID 15659420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).