4,5-dimethyl-2-(2-methylpropyl)-2,3-dihydropyran-6-one

C11H18O2 — CID 130318501

IUPAC4,5-dimethyl-2-(2-methylpropyl)-2,3-dihydropyran-6-one
SMILESCC1=C(C)C(=O)OC(CC(C)C)C1
InChIInChI=1S/C11H18O2/c1-7(2)5-10-6-8(3)9(4)11(12)13-10/h7,10H,5-6H2,1-4H3
InChIKeyVKLUTFDWSCHUPW-UHFFFAOYSA-N
MW182.26 g/mol
LogP2.68
Rot. Bonds2

About 4,5-dimethyl-2-(2-methylpropyl)-2,3-dihydropyran-6-one

4,5-dimethyl-2-(2-methylpropyl)-2,3-dihydropyran-6-one (PubChem CID 130318501) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is 4,5-dimethyl-2-(2-methylpropyl)-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name4,5-dimethyl-2-(2-methylpropyl)-2,3-dihydropyran-6-one
PubChem CID130318501
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name4,5-dimethyl-2-(2-methylpropyl)-2,3-dihydropyran-6-one
SMILESCC1=C(C)C(=O)OC(CC(C)C)C1
InChIInChI=1S/C11H18O2/c1-7(2)5-10-6-8(3)9(4)11(12)13-10/h7,10H,5-6H2,1-4H3
InChIKeyVKLUTFDWSCHUPW-UHFFFAOYSA-N
XLogP2.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-2-(2-methylpropyl)-2,3-dihydropyran-6-one?
The IUPAC name of 4,5-dimethyl-2-(2-methylpropyl)-2,3-dihydropyran-6-one (CID 130318501) is 4,5-dimethyl-2-(2-methylpropyl)-2,3-dihydropyran-6-one.
What is the SMILES notation for 4,5-dimethyl-2-(2-methylpropyl)-2,3-dihydropyran-6-one?
The canonical SMILES for 4,5-dimethyl-2-(2-methylpropyl)-2,3-dihydropyran-6-one is CC1=C(C)C(=O)OC(CC(C)C)C1.
What is the InChIKey of 4,5-dimethyl-2-(2-methylpropyl)-2,3-dihydropyran-6-one?
The InChIKey is VKLUTFDWSCHUPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2/c1-7(2)5-10-6-8(3)9(4)11(12)13-10/h7,10H,5-6H2,1-4H3.
What are the key properties of 4,5-dimethyl-2-(2-methylpropyl)-2,3-dihydropyran-6-one?
4,5-dimethyl-2-(2-methylpropyl)-2,3-dihydropyran-6-one has a molecular weight of 182.26 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-2-(2-methylpropyl)-2,3-dihydropyran-6-one is sourced from PubChem (CID 130318501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).