2,2-dimethyl-5-[(4-methylcyclohepta-1,3,6-trien-1-yl)methyl]-1,3-dioxane-4,6-dione;ethane

C17H24O4 — CID 143812879

IUPAC2,2-dimethyl-5-[(4-methylcyclohepta-1,3,6-trien-1-yl)methyl]-1,3-dioxane-4,6-dione;ethane
SMILESCC.CC1=CC=C(CC2C(=O)OC(C)(C)OC2=O)C=CC1
InChIInChI=1S/C15H18O4.C2H6/c1-10-5-4-6-11(8-7-10)9-12-13(16)18-15(2,3)19-14(12)17;1-2/h4,6-8,12H,5,9H2,1-3H3;1-2H3
InChIKeyNRMUAWBWYWALEP-UHFFFAOYSA-N
MW292.38 g/mol
LogP3.69
Rot. Bonds2

About 2,2-dimethyl-5-[(4-methylcyclohepta-1,3,6-trien-1-yl)methyl]-1,3-dioxane-4,6-dione;ethane

2,2-dimethyl-5-[(4-methylcyclohepta-1,3,6-trien-1-yl)methyl]-1,3-dioxane-4,6-dione;ethane (PubChem CID 143812879) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is 2,2-dimethyl-5-[(4-methylcyclohepta-1,3,6-trien-1-yl)methyl]-1,3-dioxane-4,6-dione;ethane.

Molecular Properties

Compound Name2,2-dimethyl-5-[(4-methylcyclohepta-1,3,6-trien-1-yl)methyl]-1,3-dioxane-4,6-dione;ethane
PubChem CID143812879
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Name2,2-dimethyl-5-[(4-methylcyclohepta-1,3,6-trien-1-yl)methyl]-1,3-dioxane-4,6-dione;ethane
SMILESCC.CC1=CC=C(CC2C(=O)OC(C)(C)OC2=O)C=CC1
InChIInChI=1S/C15H18O4.C2H6/c1-10-5-4-6-11(8-7-10)9-12-13(16)18-15(2,3)19-14(12)17;1-2/h4,6-8,12H,5,9H2,1-3H3;1-2H3
InChIKeyNRMUAWBWYWALEP-UHFFFAOYSA-N
XLogP3.69
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.69
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-[(4-methylcyclohepta-1,3,6-trien-1-yl)methyl]-1,3-dioxane-4,6-dione;ethane with MolForge

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Related Compounds

5-[(5-Fluorocyclohepta-1,4,6-trien-1-yl)methyl]-2,2-dimethyl-1,3-dioxan-4-one
CID 123414118
methyl (5Z,7E)-8-[(4R,5S)-2,2-dimethyl-4-(2-oxoethyl)-1,3-dioxan-5-yl]octa-5,7-dienoate
CID 10870621
5-[(2E,7E)-4,4-dimethylnona-2,7-dienyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 101809778
2,2-dimethyl-5-(2-methylbuta-2,3-dienyl)-5-[(2E)-penta-2,4-dienyl]-1,3-dioxane-4,6-dione
CID 101916611
Dimethyl 2-(cyclohexa-1,5-dien-1-ylmethyl)propanedioate
CID 102384885
ditert-butyl 2-[(3E)-hexa-3,5-dienyl]propanedioate
CID 10402330
5-[(E)-3-cyclopenta-1,4-dien-1-ylprop-2-enyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 23834927
5-(3-Cyclopenta-1,4-dien-1-ylprop-2-enyl)-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 74188185
5-Dec-4-enoyl-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 91318791
5-(2-Cyclohexa-1,5-dien-1-ylacetyl)-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 134374991
5-(2-Cyclopenta-2,4-dien-1-ylpropyl)-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 139838112
5-[(2Z)-2-ethenylpenta-2,4-dienyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 144914519

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-[(4-methylcyclohepta-1,3,6-trien-1-yl)methyl]-1,3-dioxane-4,6-dione;ethane?
The IUPAC name of 2,2-dimethyl-5-[(4-methylcyclohepta-1,3,6-trien-1-yl)methyl]-1,3-dioxane-4,6-dione;ethane (CID 143812879) is 2,2-dimethyl-5-[(4-methylcyclohepta-1,3,6-trien-1-yl)methyl]-1,3-dioxane-4,6-dione;ethane.
What is the SMILES notation for 2,2-dimethyl-5-[(4-methylcyclohepta-1,3,6-trien-1-yl)methyl]-1,3-dioxane-4,6-dione;ethane?
The canonical SMILES for 2,2-dimethyl-5-[(4-methylcyclohepta-1,3,6-trien-1-yl)methyl]-1,3-dioxane-4,6-dione;ethane is CC.CC1=CC=C(CC2C(=O)OC(C)(C)OC2=O)C=CC1.
What is the InChIKey of 2,2-dimethyl-5-[(4-methylcyclohepta-1,3,6-trien-1-yl)methyl]-1,3-dioxane-4,6-dione;ethane?
The InChIKey is NRMUAWBWYWALEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O4.C2H6/c1-10-5-4-6-11(8-7-10)9-12-13(16)18-15(2,3)19-14(12)17;1-2/h4,6-8,12H,5,9H2,1-3H3;1-2H3.
What are the key properties of 2,2-dimethyl-5-[(4-methylcyclohepta-1,3,6-trien-1-yl)methyl]-1,3-dioxane-4,6-dione;ethane?
2,2-dimethyl-5-[(4-methylcyclohepta-1,3,6-trien-1-yl)methyl]-1,3-dioxane-4,6-dione;ethane has a molecular weight of 292.38 g/mol, XLogP of 3.69, 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-[(4-methylcyclohepta-1,3,6-trien-1-yl)methyl]-1,3-dioxane-4,6-dione;ethane is sourced from PubChem (CID 143812879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).