butyl 6-methoxy-4-methyl-3,6-dihydro-2H-pyran-2-carboxylate

C12H20O4 — CID 23338792

IUPACbutyl 6-methoxy-4-methyl-3,6-dihydro-2H-pyran-2-carboxylate
SMILESCCCCOC(=O)C1CC(C)=CC(OC)O1
InChIInChI=1S/C12H20O4/c1-4-5-6-15-12(13)10-7-9(2)8-11(14-3)16-10/h8,10-11H,4-7H2,1-3H3
InChIKeyQCACWWQDZOWTII-UHFFFAOYSA-N
MW228.29 g/mol
LogP2.04
Rot. Bonds5

About butyl 6-methoxy-4-methyl-3,6-dihydro-2H-pyran-2-carboxylate

butyl 6-methoxy-4-methyl-3,6-dihydro-2H-pyran-2-carboxylate (PubChem CID 23338792) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is butyl 6-methoxy-4-methyl-3,6-dihydro-2H-pyran-2-carboxylate.

Molecular Properties

Compound Namebutyl 6-methoxy-4-methyl-3,6-dihydro-2H-pyran-2-carboxylate
PubChem CID23338792
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Namebutyl 6-methoxy-4-methyl-3,6-dihydro-2H-pyran-2-carboxylate
SMILESCCCCOC(=O)C1CC(C)=CC(OC)O1
InChIInChI=1S/C12H20O4/c1-4-5-6-15-12(13)10-7-9(2)8-11(14-3)16-10/h8,10-11H,4-7H2,1-3H3
InChIKeyQCACWWQDZOWTII-UHFFFAOYSA-N
XLogP2.04
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 6-methoxy-4-methyl-3,6-dihydro-2H-pyran-2-carboxylate?
The IUPAC name of butyl 6-methoxy-4-methyl-3,6-dihydro-2H-pyran-2-carboxylate (CID 23338792) is butyl 6-methoxy-4-methyl-3,6-dihydro-2H-pyran-2-carboxylate.
What is the SMILES notation for butyl 6-methoxy-4-methyl-3,6-dihydro-2H-pyran-2-carboxylate?
The canonical SMILES for butyl 6-methoxy-4-methyl-3,6-dihydro-2H-pyran-2-carboxylate is CCCCOC(=O)C1CC(C)=CC(OC)O1.
What is the InChIKey of butyl 6-methoxy-4-methyl-3,6-dihydro-2H-pyran-2-carboxylate?
The InChIKey is QCACWWQDZOWTII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4/c1-4-5-6-15-12(13)10-7-9(2)8-11(14-3)16-10/h8,10-11H,4-7H2,1-3H3.
What are the key properties of butyl 6-methoxy-4-methyl-3,6-dihydro-2H-pyran-2-carboxylate?
butyl 6-methoxy-4-methyl-3,6-dihydro-2H-pyran-2-carboxylate has a molecular weight of 228.29 g/mol, XLogP of 2.04, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 6-methoxy-4-methyl-3,6-dihydro-2H-pyran-2-carboxylate is sourced from PubChem (CID 23338792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).