2,2-dimethyl-1-(6-methyl-2H-pyran-3-yl)butan-1-one

C12H18O2 — CID 142810385

IUPAC2,2-dimethyl-1-(6-methyl-2H-pyran-3-yl)butan-1-one
SMILESCCC(C)(C)C(=O)C1=CC=C(C)OC1
InChIInChI=1S/C12H18O2/c1-5-12(3,4)11(13)10-7-6-9(2)14-8-10/h6-7H,5,8H2,1-4H3
InChIKeyDSMFIABMHODCPJ-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.85
Rot. Bonds3

About 2,2-dimethyl-1-(6-methyl-2H-pyran-3-yl)butan-1-one

2,2-dimethyl-1-(6-methyl-2H-pyran-3-yl)butan-1-one (PubChem CID 142810385) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 2,2-dimethyl-1-(6-methyl-2H-pyran-3-yl)butan-1-one.

Molecular Properties

Compound Name2,2-dimethyl-1-(6-methyl-2H-pyran-3-yl)butan-1-one
PubChem CID142810385
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name2,2-dimethyl-1-(6-methyl-2H-pyran-3-yl)butan-1-one
SMILESCCC(C)(C)C(=O)C1=CC=C(C)OC1
InChIInChI=1S/C12H18O2/c1-5-12(3,4)11(13)10-7-6-9(2)14-8-10/h6-7H,5,8H2,1-4H3
InChIKeyDSMFIABMHODCPJ-UHFFFAOYSA-N
XLogP2.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-(6-methyl-2H-pyran-3-yl)butan-1-one?
The IUPAC name of 2,2-dimethyl-1-(6-methyl-2H-pyran-3-yl)butan-1-one (CID 142810385) is 2,2-dimethyl-1-(6-methyl-2H-pyran-3-yl)butan-1-one.
What is the SMILES notation for 2,2-dimethyl-1-(6-methyl-2H-pyran-3-yl)butan-1-one?
The canonical SMILES for 2,2-dimethyl-1-(6-methyl-2H-pyran-3-yl)butan-1-one is CCC(C)(C)C(=O)C1=CC=C(C)OC1.
What is the InChIKey of 2,2-dimethyl-1-(6-methyl-2H-pyran-3-yl)butan-1-one?
The InChIKey is DSMFIABMHODCPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-5-12(3,4)11(13)10-7-6-9(2)14-8-10/h6-7H,5,8H2,1-4H3.
What are the key properties of 2,2-dimethyl-1-(6-methyl-2H-pyran-3-yl)butan-1-one?
2,2-dimethyl-1-(6-methyl-2H-pyran-3-yl)butan-1-one has a molecular weight of 194.27 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-(6-methyl-2H-pyran-3-yl)butan-1-one is sourced from PubChem (CID 142810385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).