2,2-dimethyl-5-(1-phenylcyclohexyl)-1,3-dioxane-4,6-dione

C18H22O4 — CID 11266629

IUPAC2,2-dimethyl-5-(1-phenylcyclohexyl)-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(C2(c3ccccc3)CCCCC2)C(=O)O1
InChIInChI=1S/C18H22O4/c1-17(2)21-15(19)14(16(20)22-17)18(11-7-4-8-12-18)13-9-5-3-6-10-13/h3,5-6,9-10,14H,4,7-8,11-12H2,1-2H3
InChIKeyMPMYDOTWMIDWDC-UHFFFAOYSA-N
MW302.37 g/mol
LogP3.34
Rot. Bonds2

About 2,2-dimethyl-5-(1-phenylcyclohexyl)-1,3-dioxane-4,6-dione

2,2-dimethyl-5-(1-phenylcyclohexyl)-1,3-dioxane-4,6-dione (PubChem CID 11266629) has the molecular formula C18H22O4 and a molecular weight of 302.37 g/mol. Its IUPAC name is 2,2-dimethyl-5-(1-phenylcyclohexyl)-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2-dimethyl-5-(1-phenylcyclohexyl)-1,3-dioxane-4,6-dione
PubChem CID11266629
Molecular FormulaC18H22O4
Molecular Weight302.37 g/mol
Exact Mass302.15
IUPAC Name2,2-dimethyl-5-(1-phenylcyclohexyl)-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(C2(c3ccccc3)CCCCC2)C(=O)O1
InChIInChI=1S/C18H22O4/c1-17(2)21-15(19)14(16(20)22-17)18(11-7-4-8-12-18)13-9-5-3-6-10-13/h3,5-6,9-10,14H,4,7-8,11-12H2,1-2H3
InChIKeyMPMYDOTWMIDWDC-UHFFFAOYSA-N
XLogP3.34
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,2-dimethyl-5-(1-phenylcyclohexyl)-1,3-dioxane-4,6-dione with MolForge

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

Launch Full Analysis

Related Compounds

Diethyl 2-phenylcyclopropane-1,1-dicarboxylate
CID 258820
Diethyl 2-benzylpropanedioate
CID 69090
Ethyl 2,2-dibenzyl-3-oxobutanoate
CID 521112
Ethyl 2~5~-oxo-2~2~,2~3~,2~4~,2~5~-tetrahydro(1~1~,2~1~:2~3~,3~1~-terphenyl)-2~4~-carboxylate
CID 223855
5,5-Dibenzyl-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 380818
2-Benzyl-2-methyl-malonic acid diethyl ester
CID 3329123
Methyl 4-benzyl-2-oxo-1-oxaspiro[4.5]decane-4-carboxylate
CID 49837733
2,2-Dimethyl-5-phenyl-1,3-dioxane-4,6-dione
CID 84848
Malonic acid, phenylpropyl-, diethyl ester
CID 140620
Diethyl 2-(1-phenylpropyl)malonate
CID 304579
ethyl 2-oxo-6-phenyl-4-[(E)-2-phenylethenyl]cyclohex-3-ene-1-carboxylate
CID 5338937
5-Benzyl-2,2-dimethyl-5-(4-vinylbenzyl)-1,3-dioxane-4,6-dione
CID 44543508

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-(1-phenylcyclohexyl)-1,3-dioxane-4,6-dione?
The IUPAC name of 2,2-dimethyl-5-(1-phenylcyclohexyl)-1,3-dioxane-4,6-dione (CID 11266629) is 2,2-dimethyl-5-(1-phenylcyclohexyl)-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2-dimethyl-5-(1-phenylcyclohexyl)-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2-dimethyl-5-(1-phenylcyclohexyl)-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(C2(c3ccccc3)CCCCC2)C(=O)O1.
What is the InChIKey of 2,2-dimethyl-5-(1-phenylcyclohexyl)-1,3-dioxane-4,6-dione?
The InChIKey is MPMYDOTWMIDWDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O4/c1-17(2)21-15(19)14(16(20)22-17)18(11-7-4-8-12-18)13-9-5-3-6-10-13/h3,5-6,9-10,14H,4,7-8,11-12H2,1-2H3.
What are the key properties of 2,2-dimethyl-5-(1-phenylcyclohexyl)-1,3-dioxane-4,6-dione?
2,2-dimethyl-5-(1-phenylcyclohexyl)-1,3-dioxane-4,6-dione has a molecular weight of 302.37 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-(1-phenylcyclohexyl)-1,3-dioxane-4,6-dione is sourced from PubChem (CID 11266629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).