5-(4-tert-butylcyclohexen-1-yl)-2,2,5-trimethyl-1,3-dioxane-4,6-dione

C17H26O4 — CID 10732563

IUPAC5-(4-tert-butylcyclohexen-1-yl)-2,2,5-trimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(C)(C2=CCC(C(C)(C)C)CC2)C(=O)O1
InChIInChI=1S/C17H26O4/c1-15(2,3)11-7-9-12(10-8-11)17(6)13(18)20-16(4,5)21-14(17)19/h9,11H,7-8,10H2,1-6H3
InChIKeyVYHJLAOHPAGOAP-UHFFFAOYSA-N
MW294.39 g/mol
LogP3.60
Rot. Bonds1

About 5-(4-tert-butylcyclohexen-1-yl)-2,2,5-trimethyl-1,3-dioxane-4,6-dione

5-(4-tert-butylcyclohexen-1-yl)-2,2,5-trimethyl-1,3-dioxane-4,6-dione (PubChem CID 10732563) has the molecular formula C17H26O4 and a molecular weight of 294.39 g/mol. Its IUPAC name is 5-(4-tert-butylcyclohexen-1-yl)-2,2,5-trimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-(4-tert-butylcyclohexen-1-yl)-2,2,5-trimethyl-1,3-dioxane-4,6-dione
PubChem CID10732563
Molecular FormulaC17H26O4
Molecular Weight294.39 g/mol
Exact Mass294.18
IUPAC Name5-(4-tert-butylcyclohexen-1-yl)-2,2,5-trimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(C)(C2=CCC(C(C)(C)C)CC2)C(=O)O1
InChIInChI=1S/C17H26O4/c1-15(2,3)11-7-9-12(10-8-11)17(6)13(18)20-16(4,5)21-14(17)19/h9,11H,7-8,10H2,1-6H3
InChIKeyVYHJLAOHPAGOAP-UHFFFAOYSA-N
XLogP3.60
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

9,9,12-Trimethyl-8,10-dioxadispiro[4.0.56.45]pentadec-13-ene-7,11-dione
CID 68723030
Dimethyl 2-cyclohex-2-en-1-yl-2-(2-cyclohexylideneethenyl)propanedioate
CID 11232385
Dimethyl 2-cyclohex-2-en-1-yl-2-(3-methylbuta-1,2-dienyl)propanedioate
CID 12000438
2,3,8,8-Tetramethyl-7,9-dioxaspiro[4.5]dec-3-ene-6,10-dione
CID 101226977
CID 101809775
CID 101809775
(3aS,7aS)-2',2',7a-trimethyl-7-methylidenespiro[1,3,3a,6-tetrahydroindene-2,5'-1,3-dioxane]-4',6'-dione
CID 101916612
dimethyl 4-ethenyl-4,4a,5,6,7,8-hexahydro-3H-naphthalene-2,2-dicarboxylate
CID 135055841
5-[2,2-Dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 139214245
diethyl 2-(((1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl)methyl)-2-methylmalonate
CID 155818735
Diethyl 2-cyclohex-2-en-1-yl-2-(2-methylprop-2-enyl)propanedioate
CID 176435338
(1'S)-1'-ethyl-2,2-dimethyl-3'-methylidenespiro[1,3-dioxane-5,2'-4,5,6,7-tetrahydro-1H-indene]-4,6-dione
CID 178251577
Opfsuakcevnccg-votsokgwsa-
CID 21638072

Frequently Asked Questions

What is the IUPAC name of 5-(4-tert-butylcyclohexen-1-yl)-2,2,5-trimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-(4-tert-butylcyclohexen-1-yl)-2,2,5-trimethyl-1,3-dioxane-4,6-dione (CID 10732563) is 5-(4-tert-butylcyclohexen-1-yl)-2,2,5-trimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-(4-tert-butylcyclohexen-1-yl)-2,2,5-trimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-(4-tert-butylcyclohexen-1-yl)-2,2,5-trimethyl-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(C)(C2=CCC(C(C)(C)C)CC2)C(=O)O1.
What is the InChIKey of 5-(4-tert-butylcyclohexen-1-yl)-2,2,5-trimethyl-1,3-dioxane-4,6-dione?
The InChIKey is VYHJLAOHPAGOAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O4/c1-15(2,3)11-7-9-12(10-8-11)17(6)13(18)20-16(4,5)21-14(17)19/h9,11H,7-8,10H2,1-6H3.
What are the key properties of 5-(4-tert-butylcyclohexen-1-yl)-2,2,5-trimethyl-1,3-dioxane-4,6-dione?
5-(4-tert-butylcyclohexen-1-yl)-2,2,5-trimethyl-1,3-dioxane-4,6-dione has a molecular weight of 294.39 g/mol, XLogP of 3.60, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-tert-butylcyclohexen-1-yl)-2,2,5-trimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 10732563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).