1-(2-butoxy-6-methyl-3,4-dihydro-2H-pyran-5-yl)ethanone

C12H20O3 — CID 121001590

IUPAC1-(2-butoxy-6-methyl-3,4-dihydro-2H-pyran-5-yl)ethanone
SMILESCCCCOC1CCC(C(C)=O)=C(C)O1
InChIInChI=1S/C12H20O3/c1-4-5-8-14-12-7-6-11(9(2)13)10(3)15-12/h12H,4-8H2,1-3H3
InChIKeySTUUUTOJFFDNDR-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.80
Rot. Bonds5

About 1-(2-butoxy-6-methyl-3,4-dihydro-2H-pyran-5-yl)ethanone

1-(2-butoxy-6-methyl-3,4-dihydro-2H-pyran-5-yl)ethanone (PubChem CID 121001590) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is 1-(2-butoxy-6-methyl-3,4-dihydro-2H-pyran-5-yl)ethanone.

Molecular Properties

Compound Name1-(2-butoxy-6-methyl-3,4-dihydro-2H-pyran-5-yl)ethanone
PubChem CID121001590
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name1-(2-butoxy-6-methyl-3,4-dihydro-2H-pyran-5-yl)ethanone
SMILESCCCCOC1CCC(C(C)=O)=C(C)O1
InChIInChI=1S/C12H20O3/c1-4-5-8-14-12-7-6-11(9(2)13)10(3)15-12/h12H,4-8H2,1-3H3
InChIKeySTUUUTOJFFDNDR-UHFFFAOYSA-N
XLogP2.80
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-butoxy-6-methyl-3,4-dihydro-2H-pyran-5-yl)ethanone?
The IUPAC name of 1-(2-butoxy-6-methyl-3,4-dihydro-2H-pyran-5-yl)ethanone (CID 121001590) is 1-(2-butoxy-6-methyl-3,4-dihydro-2H-pyran-5-yl)ethanone.
What is the SMILES notation for 1-(2-butoxy-6-methyl-3,4-dihydro-2H-pyran-5-yl)ethanone?
The canonical SMILES for 1-(2-butoxy-6-methyl-3,4-dihydro-2H-pyran-5-yl)ethanone is CCCCOC1CCC(C(C)=O)=C(C)O1.
What is the InChIKey of 1-(2-butoxy-6-methyl-3,4-dihydro-2H-pyran-5-yl)ethanone?
The InChIKey is STUUUTOJFFDNDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-4-5-8-14-12-7-6-11(9(2)13)10(3)15-12/h12H,4-8H2,1-3H3.
What are the key properties of 1-(2-butoxy-6-methyl-3,4-dihydro-2H-pyran-5-yl)ethanone?
1-(2-butoxy-6-methyl-3,4-dihydro-2H-pyran-5-yl)ethanone has a molecular weight of 212.29 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-butoxy-6-methyl-3,4-dihydro-2H-pyran-5-yl)ethanone is sourced from PubChem (CID 121001590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).