3-methyl-1-(2-methyl-3,4-dihydro-2H-pyran-6-yl)but-2-en-1-one

C11H16O2 — CID 11263857

IUPAC3-methyl-1-(2-methyl-3,4-dihydro-2H-pyran-6-yl)but-2-en-1-one
SMILESCC(C)=CC(=O)C1=CCCC(C)O1
InChIInChI=1S/C11H16O2/c1-8(2)7-10(12)11-6-4-5-9(3)13-11/h6-7,9H,4-5H2,1-3H3
InChIKeyMUXBLHPCZPQFLZ-UHFFFAOYSA-N
MW180.25 g/mol
LogP2.60
Rot. Bonds2

About 3-methyl-1-(2-methyl-3,4-dihydro-2H-pyran-6-yl)but-2-en-1-one

3-methyl-1-(2-methyl-3,4-dihydro-2H-pyran-6-yl)but-2-en-1-one (PubChem CID 11263857) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is 3-methyl-1-(2-methyl-3,4-dihydro-2H-pyran-6-yl)but-2-en-1-one.

Molecular Properties

Compound Name3-methyl-1-(2-methyl-3,4-dihydro-2H-pyran-6-yl)but-2-en-1-one
PubChem CID11263857
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name3-methyl-1-(2-methyl-3,4-dihydro-2H-pyran-6-yl)but-2-en-1-one
SMILESCC(C)=CC(=O)C1=CCCC(C)O1
InChIInChI=1S/C11H16O2/c1-8(2)7-10(12)11-6-4-5-9(3)13-11/h6-7,9H,4-5H2,1-3H3
InChIKeyMUXBLHPCZPQFLZ-UHFFFAOYSA-N
XLogP2.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(2-methyl-3,4-dihydro-2H-pyran-6-yl)but-2-en-1-one?
The IUPAC name of 3-methyl-1-(2-methyl-3,4-dihydro-2H-pyran-6-yl)but-2-en-1-one (CID 11263857) is 3-methyl-1-(2-methyl-3,4-dihydro-2H-pyran-6-yl)but-2-en-1-one.
What is the SMILES notation for 3-methyl-1-(2-methyl-3,4-dihydro-2H-pyran-6-yl)but-2-en-1-one?
The canonical SMILES for 3-methyl-1-(2-methyl-3,4-dihydro-2H-pyran-6-yl)but-2-en-1-one is CC(C)=CC(=O)C1=CCCC(C)O1.
What is the InChIKey of 3-methyl-1-(2-methyl-3,4-dihydro-2H-pyran-6-yl)but-2-en-1-one?
The InChIKey is MUXBLHPCZPQFLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2/c1-8(2)7-10(12)11-6-4-5-9(3)13-11/h6-7,9H,4-5H2,1-3H3.
What are the key properties of 3-methyl-1-(2-methyl-3,4-dihydro-2H-pyran-6-yl)but-2-en-1-one?
3-methyl-1-(2-methyl-3,4-dihydro-2H-pyran-6-yl)but-2-en-1-one has a molecular weight of 180.25 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(2-methyl-3,4-dihydro-2H-pyran-6-yl)but-2-en-1-one is sourced from PubChem (CID 11263857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).