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

C20H30O5 — CID 15659419

IUPAC3,5-dihydroxy-2,4-bis(2-methylpropanoyl)-6,6-dipropylcyclohexa-2,4-dien-1-one
SMILESCCCC1(CCC)C(=O)C(C(=O)C(C)C)=C(O)C(C(=O)C(C)C)=C1O
InChIInChI=1S/C20H30O5/c1-7-9-20(10-8-2)18(24)13(15(21)11(3)4)17(23)14(19(20)25)16(22)12(5)6/h11-12,23-24H,7-10H2,1-6H3
InChIKeyOILWAPJBDWQZEZ-UHFFFAOYSA-N
MW350.46 g/mol
LogP4.23
Rot. Bonds8

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

3,5-dihydroxy-2,4-bis(2-methylpropanoyl)-6,6-dipropylcyclohexa-2,4-dien-1-one (PubChem CID 15659419) has the molecular formula C20H30O5 and a molecular weight of 350.46 g/mol. Its IUPAC name is 3,5-dihydroxy-2,4-bis(2-methylpropanoyl)-6,6-dipropylcyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name3,5-dihydroxy-2,4-bis(2-methylpropanoyl)-6,6-dipropylcyclohexa-2,4-dien-1-one
PubChem CID15659419
Molecular FormulaC20H30O5
Molecular Weight350.46 g/mol
Exact Mass350.21
IUPAC Name3,5-dihydroxy-2,4-bis(2-methylpropanoyl)-6,6-dipropylcyclohexa-2,4-dien-1-one
SMILESCCCC1(CCC)C(=O)C(C(=O)C(C)C)=C(O)C(C(=O)C(C)C)=C1O
InChIInChI=1S/C20H30O5/c1-7-9-20(10-8-2)18(24)13(15(21)11(3)4)17(23)14(19(20)25)16(22)12(5)6/h11-12,23-24H,7-10H2,1-6H3
InChIKeyOILWAPJBDWQZEZ-UHFFFAOYSA-N
XLogP4.23
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3,5-dihydroxy-2,4-bis(2-methylpropanoyl)-6,6-dipropylcyclohexa-2,4-dien-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,5-dihydroxy-2,4-bis(2-methylpropanoyl)-6,6-dipropylcyclohexa-2,4-dien-1-one?
The IUPAC name of 3,5-dihydroxy-2,4-bis(2-methylpropanoyl)-6,6-dipropylcyclohexa-2,4-dien-1-one (CID 15659419) is 3,5-dihydroxy-2,4-bis(2-methylpropanoyl)-6,6-dipropylcyclohexa-2,4-dien-1-one.
What is the SMILES notation for 3,5-dihydroxy-2,4-bis(2-methylpropanoyl)-6,6-dipropylcyclohexa-2,4-dien-1-one?
The canonical SMILES for 3,5-dihydroxy-2,4-bis(2-methylpropanoyl)-6,6-dipropylcyclohexa-2,4-dien-1-one is CCCC1(CCC)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-dipropylcyclohexa-2,4-dien-1-one?
The InChIKey is OILWAPJBDWQZEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O5/c1-7-9-20(10-8-2)18(24)13(15(21)11(3)4)17(23)14(19(20)25)16(22)12(5)6/h11-12,23-24H,7-10H2,1-6H3.
What are the key properties of 3,5-dihydroxy-2,4-bis(2-methylpropanoyl)-6,6-dipropylcyclohexa-2,4-dien-1-one?
3,5-dihydroxy-2,4-bis(2-methylpropanoyl)-6,6-dipropylcyclohexa-2,4-dien-1-one has a molecular weight of 350.46 g/mol, XLogP of 4.23, 8 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-dipropylcyclohexa-2,4-dien-1-one is sourced from PubChem (CID 15659419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).