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

C24H38O5 — CID 15659421

IUPAC3,5-dihydroxy-2,4-bis(2-methylpropanoyl)-6,6-dipentylcyclohexa-2,4-dien-1-one
SMILESCCCCCC1(CCCCC)C(=O)C(C(=O)C(C)C)=C(O)C(C(=O)C(C)C)=C1O
InChIInChI=1S/C24H38O5/c1-7-9-11-13-24(14-12-10-8-2)22(28)17(19(25)15(3)4)21(27)18(23(24)29)20(26)16(5)6/h15-16,27-28H,7-14H2,1-6H3
InChIKeyQJYNAILBFYXZIH-UHFFFAOYSA-N
MW406.56 g/mol
LogP5.79
Rot. Bonds12

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

3,5-dihydroxy-2,4-bis(2-methylpropanoyl)-6,6-dipentylcyclohexa-2,4-dien-1-one (PubChem CID 15659421) has the molecular formula C24H38O5 and a molecular weight of 406.56 g/mol. Its IUPAC name is 3,5-dihydroxy-2,4-bis(2-methylpropanoyl)-6,6-dipentylcyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name3,5-dihydroxy-2,4-bis(2-methylpropanoyl)-6,6-dipentylcyclohexa-2,4-dien-1-one
PubChem CID15659421
Molecular FormulaC24H38O5
Molecular Weight406.56 g/mol
Exact Mass406.27
IUPAC Name3,5-dihydroxy-2,4-bis(2-methylpropanoyl)-6,6-dipentylcyclohexa-2,4-dien-1-one
SMILESCCCCCC1(CCCCC)C(=O)C(C(=O)C(C)C)=C(O)C(C(=O)C(C)C)=C1O
InChIInChI=1S/C24H38O5/c1-7-9-11-13-24(14-12-10-8-2)22(28)17(19(25)15(3)4)21(27)18(23(24)29)20(26)16(5)6/h15-16,27-28H,7-14H2,1-6H3
InChIKeyQJYNAILBFYXZIH-UHFFFAOYSA-N
XLogP5.79
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.56
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-dihydroxy-2,4-bis(2-methylpropanoyl)-6,6-dipentylcyclohexa-2,4-dien-1-one?
The IUPAC name of 3,5-dihydroxy-2,4-bis(2-methylpropanoyl)-6,6-dipentylcyclohexa-2,4-dien-1-one (CID 15659421) is 3,5-dihydroxy-2,4-bis(2-methylpropanoyl)-6,6-dipentylcyclohexa-2,4-dien-1-one.
What is the SMILES notation for 3,5-dihydroxy-2,4-bis(2-methylpropanoyl)-6,6-dipentylcyclohexa-2,4-dien-1-one?
The canonical SMILES for 3,5-dihydroxy-2,4-bis(2-methylpropanoyl)-6,6-dipentylcyclohexa-2,4-dien-1-one is CCCCCC1(CCCCC)C(=O)C(C(=O)C(C)C)=C(O)C(C(=O)C(C)C)=C1O.
What is the InChIKey of 3,5-dihydroxy-2,4-bis(2-methylpropanoyl)-6,6-dipentylcyclohexa-2,4-dien-1-one?
The InChIKey is QJYNAILBFYXZIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O5/c1-7-9-11-13-24(14-12-10-8-2)22(28)17(19(25)15(3)4)21(27)18(23(24)29)20(26)16(5)6/h15-16,27-28H,7-14H2,1-6H3.
What are the key properties of 3,5-dihydroxy-2,4-bis(2-methylpropanoyl)-6,6-dipentylcyclohexa-2,4-dien-1-one?
3,5-dihydroxy-2,4-bis(2-methylpropanoyl)-6,6-dipentylcyclohexa-2,4-dien-1-one has a molecular weight of 406.56 g/mol, XLogP of 5.79, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dihydroxy-2,4-bis(2-methylpropanoyl)-6,6-dipentylcyclohexa-2,4-dien-1-one is sourced from PubChem (CID 15659421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).