3-[1-(3,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-2-methyl-3-oxobutan-2-yl]-4-methyloxolane-2,5-dione

C19H28O4 — CID 23516478

IUPAC3-[1-(3,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-2-methyl-3-oxobutan-2-yl]-4-methyloxolane-2,5-dione
SMILESCC(=O)C(C)(CC1C(C)C2CC(C)C1C2)C1C(=O)OC(=O)C1C
InChIInChI=1S/C19H28O4/c1-9-6-13-7-14(9)15(10(13)2)8-19(5,12(4)20)16-11(3)17(21)23-18(16)22/h9-11,13-16H,6-8H2,1-5H3
InChIKeyZZRSAEYZBQZYLR-UHFFFAOYSA-N
MW320.43 g/mol
LogP3.24
Rot. Bonds4

About 3-[1-(3,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-2-methyl-3-oxobutan-2-yl]-4-methyloxolane-2,5-dione

3-[1-(3,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-2-methyl-3-oxobutan-2-yl]-4-methyloxolane-2,5-dione (PubChem CID 23516478) has the molecular formula C19H28O4 and a molecular weight of 320.43 g/mol. Its IUPAC name is 3-[1-(3,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-2-methyl-3-oxobutan-2-yl]-4-methyloxolane-2,5-dione.

Molecular Properties

Compound Name3-[1-(3,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-2-methyl-3-oxobutan-2-yl]-4-methyloxolane-2,5-dione
PubChem CID23516478
Molecular FormulaC19H28O4
Molecular Weight320.43 g/mol
Exact Mass320.20
IUPAC Name3-[1-(3,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-2-methyl-3-oxobutan-2-yl]-4-methyloxolane-2,5-dione
SMILESCC(=O)C(C)(CC1C(C)C2CC(C)C1C2)C1C(=O)OC(=O)C1C
InChIInChI=1S/C19H28O4/c1-9-6-13-7-14(9)15(10(13)2)8-19(5,12(4)20)16-11(3)17(21)23-18(16)22/h9-11,13-16H,6-8H2,1-5H3
InChIKeyZZRSAEYZBQZYLR-UHFFFAOYSA-N
XLogP3.24
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[1-(3,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-2-methyl-3-oxobutan-2-yl]-4-methyloxolane-2,5-dione with MolForge

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Related Compounds

tert-butyl 5-methyl-6-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]bicyclo[2.2.1]heptane-2-carboxylate
CID 20726498
methyl 2-methyl-2-(4-methyl-2,5-dioxooxolan-3-yl)-3-(3-methyl-5-oxooxolan-2-yl)propanoate
CID 22982305
methane;methyl 2-methyl-2-(4-methyl-2,5-dioxooxolan-3-yl)-4-(2-methyl-5-oxooxolan-2-yl)butanoate
CID 157448569
N-(3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)-2,2-dimethylbutanamide
CID 129176738
3,4-dimethyloxolane-2,5-dione;(2-oxooxolan-3-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 90927848
3,4-dimethyloxolane-2,5-dione;[1-(2-tricyclo[5.2.1.03,8]decanyl)cyclopentyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 161396348
5-[6-(hydroxymethoxycarbonyl)-3-[3-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-6-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 58763824
(2-methyl-4-oxopentan-2-yl) 9-methyl-10-(4-methyl-2,5-dioxooxolan-3-yl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 59083539
2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid;3,4-dimethyloxolane-2,5-dione;methyl 2,2-dimethylbutanoate
CID 123908003
4,6-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1,3-dione
CID 20681928
2-(2-oxooxolan-3-yl)propan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 59045947
3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decane-8-carboxylic acid
CID 87573784

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-2-methyl-3-oxobutan-2-yl]-4-methyloxolane-2,5-dione?
The IUPAC name of 3-[1-(3,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-2-methyl-3-oxobutan-2-yl]-4-methyloxolane-2,5-dione (CID 23516478) is 3-[1-(3,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-2-methyl-3-oxobutan-2-yl]-4-methyloxolane-2,5-dione.
What is the SMILES notation for 3-[1-(3,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-2-methyl-3-oxobutan-2-yl]-4-methyloxolane-2,5-dione?
The canonical SMILES for 3-[1-(3,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-2-methyl-3-oxobutan-2-yl]-4-methyloxolane-2,5-dione is CC(=O)C(C)(CC1C(C)C2CC(C)C1C2)C1C(=O)OC(=O)C1C.
What is the InChIKey of 3-[1-(3,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-2-methyl-3-oxobutan-2-yl]-4-methyloxolane-2,5-dione?
The InChIKey is ZZRSAEYZBQZYLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O4/c1-9-6-13-7-14(9)15(10(13)2)8-19(5,12(4)20)16-11(3)17(21)23-18(16)22/h9-11,13-16H,6-8H2,1-5H3.
What are the key properties of 3-[1-(3,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-2-methyl-3-oxobutan-2-yl]-4-methyloxolane-2,5-dione?
3-[1-(3,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-2-methyl-3-oxobutan-2-yl]-4-methyloxolane-2,5-dione has a molecular weight of 320.43 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-2-methyl-3-oxobutan-2-yl]-4-methyloxolane-2,5-dione is sourced from PubChem (CID 23516478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).