2-methyl-2-propan-2-yl-3,7,8,8a-tetrahydrochromene-4,6-dione

C13H18O3 — CID 91536243

IUPAC2-methyl-2-propan-2-yl-3,7,8,8a-tetrahydrochromene-4,6-dione
SMILESCC(C)C1(C)CC(=O)C2=CC(=O)CCC2O1
InChIInChI=1S/C13H18O3/c1-8(2)13(3)7-11(15)10-6-9(14)4-5-12(10)16-13/h6,8,12H,4-5,7H2,1-3H3
InChIKeyVWCWBSGTICWEQU-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.05
Rot. Bonds1

About 2-methyl-2-propan-2-yl-3,7,8,8a-tetrahydrochromene-4,6-dione

2-methyl-2-propan-2-yl-3,7,8,8a-tetrahydrochromene-4,6-dione (PubChem CID 91536243) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 2-methyl-2-propan-2-yl-3,7,8,8a-tetrahydrochromene-4,6-dione.

Molecular Properties

Compound Name2-methyl-2-propan-2-yl-3,7,8,8a-tetrahydrochromene-4,6-dione
PubChem CID91536243
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name2-methyl-2-propan-2-yl-3,7,8,8a-tetrahydrochromene-4,6-dione
SMILESCC(C)C1(C)CC(=O)C2=CC(=O)CCC2O1
InChIInChI=1S/C13H18O3/c1-8(2)13(3)7-11(15)10-6-9(14)4-5-12(10)16-13/h6,8,12H,4-5,7H2,1-3H3
InChIKeyVWCWBSGTICWEQU-UHFFFAOYSA-N
XLogP2.05
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-methyl-2-propan-2-yl-3,7,8,8a-tetrahydrochromene-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

Theaspirone A
CID 5321925
(E,2S)-2-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]-6-methylhept-4-en-3-one
CID 102441804
(-)-Theaspirone
CID 12443396
[(2S,3S,6S)-2-(acetyloxymethyl)-2,6-dimethyl-6-[(1R)-4-methyl-2-oxocyclohex-3-en-1-yl]oxan-3-yl] (E)-2-methylbut-2-enoate
CID 71545932
[(1S,2S,8aS)-4,7-dimethyl-6-oxo-1-propan-2-yl-2,3,5,8a-tetrahydro-1H-naphthalen-2-yl] (E)-2-methylbut-2-enoate
CID 162956301
methyl (3S,8S,8aR)-5-methyl-3-(3-methylbutanoyloxy)-8-propan-2-yl-3,4,6,7,8,8a-hexahydronaphthalene-2-carboxylate
CID 162957860
methyl (3S,8S,8aR)-3-acetyloxy-5-methyl-8-propan-2-yl-3,4,6,7,8,8a-hexahydronaphthalene-2-carboxylate
CID 162958858
(3aR,4R,9bR)-4-ethenyl-4-methyl-3-methylidene-5,9b-dihydro-3aH-benzo[g][1]benzofuran-6,9-dione
CID 163018433
methyl (3S,8S,8aR)-5-methyl-3-(2-methylpropanoyloxy)-8-propan-2-yl-3,4,6,7,8,8a-hexahydronaphthalene-2-carboxylate
CID 163029327
methyl (3S,8S,8aR)-5-methyl-3-[(2R)-2-methylbutanoyl]oxy-8-propan-2-yl-3,4,6,7,8,8a-hexahydronaphthalene-2-carboxylate
CID 163048937
(E,2S)-2-[(2S,5S)-5-ethenyl-5-methyloxolan-2-yl]-6-methylhept-4-en-3-one
CID 102441805
(2r,5s)-2,6,10,10-Tetramethyl-1-oxaspiro[4.5]dec-6-en-8-one
CID 11830646

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-propan-2-yl-3,7,8,8a-tetrahydrochromene-4,6-dione?
The IUPAC name of 2-methyl-2-propan-2-yl-3,7,8,8a-tetrahydrochromene-4,6-dione (CID 91536243) is 2-methyl-2-propan-2-yl-3,7,8,8a-tetrahydrochromene-4,6-dione.
What is the SMILES notation for 2-methyl-2-propan-2-yl-3,7,8,8a-tetrahydrochromene-4,6-dione?
The canonical SMILES for 2-methyl-2-propan-2-yl-3,7,8,8a-tetrahydrochromene-4,6-dione is CC(C)C1(C)CC(=O)C2=CC(=O)CCC2O1.
What is the InChIKey of 2-methyl-2-propan-2-yl-3,7,8,8a-tetrahydrochromene-4,6-dione?
The InChIKey is VWCWBSGTICWEQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-8(2)13(3)7-11(15)10-6-9(14)4-5-12(10)16-13/h6,8,12H,4-5,7H2,1-3H3.
What are the key properties of 2-methyl-2-propan-2-yl-3,7,8,8a-tetrahydrochromene-4,6-dione?
2-methyl-2-propan-2-yl-3,7,8,8a-tetrahydrochromene-4,6-dione has a molecular weight of 222.28 g/mol, XLogP of 2.05, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-propan-2-yl-3,7,8,8a-tetrahydrochromene-4,6-dione is sourced from PubChem (CID 91536243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).