6-methyl-6-(2-methylpropyl)pyran-2,5-dione

C10H14O3 — CID 135075805

IUPAC6-methyl-6-(2-methylpropyl)pyran-2,5-dione
SMILESCC(C)CC1(C)OC(=O)C=CC1=O
InChIInChI=1S/C10H14O3/c1-7(2)6-10(3)8(11)4-5-9(12)13-10/h4-5,7H,6H2,1-3H3
InChIKeyHSFBCFOKXDHSMJ-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.47
Rot. Bonds2

About 6-methyl-6-(2-methylpropyl)pyran-2,5-dione

6-methyl-6-(2-methylpropyl)pyran-2,5-dione (PubChem CID 135075805) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is 6-methyl-6-(2-methylpropyl)pyran-2,5-dione.

Molecular Properties

Compound Name6-methyl-6-(2-methylpropyl)pyran-2,5-dione
PubChem CID135075805
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name6-methyl-6-(2-methylpropyl)pyran-2,5-dione
SMILESCC(C)CC1(C)OC(=O)C=CC1=O
InChIInChI=1S/C10H14O3/c1-7(2)6-10(3)8(11)4-5-9(12)13-10/h4-5,7H,6H2,1-3H3
InChIKeyHSFBCFOKXDHSMJ-UHFFFAOYSA-N
XLogP1.47
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1,4,5-Trimethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate
CID 12169750
(1,2,5-Trimethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate
CID 12169751
1,5-Dimethyl-6-oxocyclohexa-2,4-dien-1-yl acetate
CID 12351074
6-Ethyl-6-methylpyran-2,5-dione
CID 18365712
2-Allyl-2-acetoxy-cyclohexadienon
CID 12248392
6-Oxo-1-(propan-2-yl)cyclohexa-2,4-dien-1-yl acetate
CID 71380227
3-(5-Methoxy-4-oxocyclohex-2-en-1-yl)prop-2-enyl acetate
CID 90725405
2-Methyl-6-allyl-2-acetoxy-cyclohexadienon
CID 129630020
2,6-Diallyl-2-acetoxy-cyclohexadienon
CID 129630025
6-Methyl-6-propan-2-ylpyran-2,5-dione
CID 135075553
[(1S)-1-cyclopropyl-6-oxocyclohexa-2,4-dien-1-yl] acetate
CID 639373
(1,2,3,5-Tetramethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate
CID 121015968

Frequently Asked Questions

What is the IUPAC name of 6-methyl-6-(2-methylpropyl)pyran-2,5-dione?
The IUPAC name of 6-methyl-6-(2-methylpropyl)pyran-2,5-dione (CID 135075805) is 6-methyl-6-(2-methylpropyl)pyran-2,5-dione.
What is the SMILES notation for 6-methyl-6-(2-methylpropyl)pyran-2,5-dione?
The canonical SMILES for 6-methyl-6-(2-methylpropyl)pyran-2,5-dione is CC(C)CC1(C)OC(=O)C=CC1=O.
What is the InChIKey of 6-methyl-6-(2-methylpropyl)pyran-2,5-dione?
The InChIKey is HSFBCFOKXDHSMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3/c1-7(2)6-10(3)8(11)4-5-9(12)13-10/h4-5,7H,6H2,1-3H3.
What are the key properties of 6-methyl-6-(2-methylpropyl)pyran-2,5-dione?
6-methyl-6-(2-methylpropyl)pyran-2,5-dione has a molecular weight of 182.22 g/mol, XLogP of 1.47, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-6-(2-methylpropyl)pyran-2,5-dione is sourced from PubChem (CID 135075805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).