2-[[4-(diethylamino)phenyl]-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione

C27H37NO4 — CID 625005

IUPAC2-[[4-(diethylamino)phenyl]-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione
SMILESCCN(CC)c1ccc(C(C2=C(O)CC(C)(C)CC2=O)C2C(=O)CC(C)(C)CC2=O)cc1
InChIInChI=1S/C27H37NO4/c1-7-28(8-2)18-11-9-17(10-12-18)23(24-19(29)13-26(3,4)14-20(24)30)25-21(31)15-27(5,6)16-22(25)32/h9-12,23-24,31H,7-8,13-16H2,1-6H3
InChIKeyCPMIXIKPSVXRPS-UHFFFAOYSA-N
MW439.60 g/mol
LogP5.39
Rot. Bonds6

About 2-[[4-(diethylamino)phenyl]-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione

2-[[4-(diethylamino)phenyl]-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione (PubChem CID 625005) has the molecular formula C27H37NO4 and a molecular weight of 439.60 g/mol. Its IUPAC name is 2-[[4-(diethylamino)phenyl]-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[[4-(diethylamino)phenyl]-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione
PubChem CID625005
Molecular FormulaC27H37NO4
Molecular Weight439.60 g/mol
Exact Mass439.27
IUPAC Name2-[[4-(diethylamino)phenyl]-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione
SMILESCCN(CC)c1ccc(C(C2=C(O)CC(C)(C)CC2=O)C2C(=O)CC(C)(C)CC2=O)cc1
InChIInChI=1S/C27H37NO4/c1-7-28(8-2)18-11-9-17(10-12-18)23(24-19(29)13-26(3,4)14-20(24)30)25-21(31)15-27(5,6)16-22(25)32/h9-12,23-24,31H,7-8,13-16H2,1-6H3
InChIKeyCPMIXIKPSVXRPS-UHFFFAOYSA-N
XLogP5.39
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.60
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(diethylamino)phenyl]-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione?
The IUPAC name of 2-[[4-(diethylamino)phenyl]-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione (CID 625005) is 2-[[4-(diethylamino)phenyl]-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione.
What is the SMILES notation for 2-[[4-(diethylamino)phenyl]-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione?
The canonical SMILES for 2-[[4-(diethylamino)phenyl]-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione is CCN(CC)c1ccc(C(C2=C(O)CC(C)(C)CC2=O)C2C(=O)CC(C)(C)CC2=O)cc1.
What is the InChIKey of 2-[[4-(diethylamino)phenyl]-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione?
The InChIKey is CPMIXIKPSVXRPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37NO4/c1-7-28(8-2)18-11-9-17(10-12-18)23(24-19(29)13-26(3,4)14-20(24)30)25-21(31)15-27(5,6)16-22(25)32/h9-12,23-24,31H,7-8,13-16H2,1-6H3.
What are the key properties of 2-[[4-(diethylamino)phenyl]-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione?
2-[[4-(diethylamino)phenyl]-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione has a molecular weight of 439.60 g/mol, XLogP of 5.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(diethylamino)phenyl]-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione is sourced from PubChem (CID 625005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).