6-methoxy-6-methyl-2-pentylpyran-3-one

C12H20O3 — CID 10856795

IUPAC6-methoxy-6-methyl-2-pentylpyran-3-one
SMILESCCCCCC1OC(C)(OC)C=CC1=O
InChIInChI=1S/C12H20O3/c1-4-5-6-7-11-10(13)8-9-12(2,14-3)15-11/h8-9,11H,4-7H2,1-3H3
InChIKeyVYSFQLAJLHJLRO-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.45
Rot. Bonds5

About 6-methoxy-6-methyl-2-pentylpyran-3-one

6-methoxy-6-methyl-2-pentylpyran-3-one (PubChem CID 10856795) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is 6-methoxy-6-methyl-2-pentylpyran-3-one.

Molecular Properties

Compound Name6-methoxy-6-methyl-2-pentylpyran-3-one
PubChem CID10856795
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name6-methoxy-6-methyl-2-pentylpyran-3-one
SMILESCCCCCC1OC(C)(OC)C=CC1=O
InChIInChI=1S/C12H20O3/c1-4-5-6-7-11-10(13)8-9-12(2,14-3)15-11/h8-9,11H,4-7H2,1-3H3
InChIKeyVYSFQLAJLHJLRO-UHFFFAOYSA-N
XLogP2.45
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 ≤ 52.45
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 6-methoxy-6-methyl-2-pentylpyran-3-one?
The IUPAC name of 6-methoxy-6-methyl-2-pentylpyran-3-one (CID 10856795) is 6-methoxy-6-methyl-2-pentylpyran-3-one.
What is the SMILES notation for 6-methoxy-6-methyl-2-pentylpyran-3-one?
The canonical SMILES for 6-methoxy-6-methyl-2-pentylpyran-3-one is CCCCCC1OC(C)(OC)C=CC1=O.
What is the InChIKey of 6-methoxy-6-methyl-2-pentylpyran-3-one?
The InChIKey is VYSFQLAJLHJLRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-4-5-6-7-11-10(13)8-9-12(2,14-3)15-11/h8-9,11H,4-7H2,1-3H3.
What are the key properties of 6-methoxy-6-methyl-2-pentylpyran-3-one?
6-methoxy-6-methyl-2-pentylpyran-3-one has a molecular weight of 212.29 g/mol, XLogP of 2.45, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-6-methyl-2-pentylpyran-3-one is sourced from PubChem (CID 10856795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).