2-(1-hydroxypropylidene)-5-(2,4,6-triethylphenyl)cyclohexane-1,3-dione

C21H28O3 — CID 71410284

IUPAC2-(1-hydroxypropylidene)-5-(2,4,6-triethylphenyl)cyclohexane-1,3-dione
SMILESCCC(O)=C1C(=O)CC(c2c(CC)cc(CC)cc2CC)CC1=O
InChIInChI=1S/C21H28O3/c1-5-13-9-14(6-2)20(15(7-3)10-13)16-11-18(23)21(17(22)8-4)19(24)12-16/h9-10,16,22H,5-8,11-12H2,1-4H3/b21-17-
InChIKeyIZLYGCPVHDOFAE-FXBPSFAMSA-N
MW328.45 g/mol
LogP4.61
Rot. Bonds5

About 2-(1-hydroxypropylidene)-5-(2,4,6-triethylphenyl)cyclohexane-1,3-dione

2-(1-hydroxypropylidene)-5-(2,4,6-triethylphenyl)cyclohexane-1,3-dione (PubChem CID 71410284) has the molecular formula C21H28O3 and a molecular weight of 328.45 g/mol. Its IUPAC name is 2-(1-hydroxypropylidene)-5-(2,4,6-triethylphenyl)cyclohexane-1,3-dione.

Molecular Properties

Compound Name2-(1-hydroxypropylidene)-5-(2,4,6-triethylphenyl)cyclohexane-1,3-dione
PubChem CID71410284
Molecular FormulaC21H28O3
Molecular Weight328.45 g/mol
Exact Mass328.20
IUPAC Name2-(1-hydroxypropylidene)-5-(2,4,6-triethylphenyl)cyclohexane-1,3-dione
SMILESCCC(O)=C1C(=O)CC(c2c(CC)cc(CC)cc2CC)CC1=O
InChIInChI=1S/C21H28O3/c1-5-13-9-14(6-2)20(15(7-3)10-13)16-11-18(23)21(17(22)8-4)19(24)12-16/h9-10,16,22H,5-8,11-12H2,1-4H3/b21-17-
InChIKeyIZLYGCPVHDOFAE-FXBPSFAMSA-N
XLogP4.61
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxypropylidene)-5-(2,4,6-triethylphenyl)cyclohexane-1,3-dione?
The IUPAC name of 2-(1-hydroxypropylidene)-5-(2,4,6-triethylphenyl)cyclohexane-1,3-dione (CID 71410284) is 2-(1-hydroxypropylidene)-5-(2,4,6-triethylphenyl)cyclohexane-1,3-dione.
What is the SMILES notation for 2-(1-hydroxypropylidene)-5-(2,4,6-triethylphenyl)cyclohexane-1,3-dione?
The canonical SMILES for 2-(1-hydroxypropylidene)-5-(2,4,6-triethylphenyl)cyclohexane-1,3-dione is CCC(O)=C1C(=O)CC(c2c(CC)cc(CC)cc2CC)CC1=O.
What is the InChIKey of 2-(1-hydroxypropylidene)-5-(2,4,6-triethylphenyl)cyclohexane-1,3-dione?
The InChIKey is IZLYGCPVHDOFAE-FXBPSFAMSA-N. The full InChI is InChI=1S/C21H28O3/c1-5-13-9-14(6-2)20(15(7-3)10-13)16-11-18(23)21(17(22)8-4)19(24)12-16/h9-10,16,22H,5-8,11-12H2,1-4H3/b21-17-.
What are the key properties of 2-(1-hydroxypropylidene)-5-(2,4,6-triethylphenyl)cyclohexane-1,3-dione?
2-(1-hydroxypropylidene)-5-(2,4,6-triethylphenyl)cyclohexane-1,3-dione has a molecular weight of 328.45 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxypropylidene)-5-(2,4,6-triethylphenyl)cyclohexane-1,3-dione is sourced from PubChem (CID 71410284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).