methyl 2-butoxy-6-methyl-3,4-dihydro-2H-pyran-5-carboxylate

C12H20O4 — CID 52912852

IUPACmethyl 2-butoxy-6-methyl-3,4-dihydro-2H-pyran-5-carboxylate
SMILESCCCCOC1CCC(C(=O)OC)=C(C)O1
InChIInChI=1S/C12H20O4/c1-4-5-8-15-11-7-6-10(9(2)16-11)12(13)14-3/h11H,4-8H2,1-3H3
InChIKeyBEFLGGYAAIFJHL-UHFFFAOYSA-N
MW228.29 g/mol
LogP2.39
Rot. Bonds5

About methyl 2-butoxy-6-methyl-3,4-dihydro-2H-pyran-5-carboxylate

methyl 2-butoxy-6-methyl-3,4-dihydro-2H-pyran-5-carboxylate (PubChem CID 52912852) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is methyl 2-butoxy-6-methyl-3,4-dihydro-2H-pyran-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-butoxy-6-methyl-3,4-dihydro-2H-pyran-5-carboxylate
PubChem CID52912852
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Namemethyl 2-butoxy-6-methyl-3,4-dihydro-2H-pyran-5-carboxylate
SMILESCCCCOC1CCC(C(=O)OC)=C(C)O1
InChIInChI=1S/C12H20O4/c1-4-5-8-15-11-7-6-10(9(2)16-11)12(13)14-3/h11H,4-8H2,1-3H3
InChIKeyBEFLGGYAAIFJHL-UHFFFAOYSA-N
XLogP2.39
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 ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 3,4-dihydro-6-methyl-2H-pyran-5-carboxylate
CID 82467
5-ethoxycarbonyl-3,4-dihydro-6-methyl-2H-pyran-2-one
CID 11106016
Methyl 3,4-dihydro-6-methyl-2H-pyran-5-carboxylate
CID 14089449
ethyl 4-ethoxy-2-(2-methylpropoxy)-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-carboxylate
CID 156865297
ethyl 4-ethoxy-2-propoxy-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-carboxylate
CID 156865299
ethyl 2-butoxy-6-(difluoromethyl)-4-ethoxy-3,4-dihydro-2H-pyran-5-carboxylate
CID 156865302
ethyl 6-(difluoromethyl)-4-ethoxy-2-(2-methylpropoxy)-3,4-dihydro-2H-pyran-5-carboxylate
CID 156865303
ethyl 2-butoxy-4-ethoxy-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-carboxylate
CID 156865306
ethyl 6-(difluoromethyl)-2,4-diethoxy-3,4-dihydro-2H-pyran-5-carboxylate
CID 156865307
ethyl 6-(difluoromethyl)-4-ethoxy-2-propoxy-3,4-dihydro-2H-pyran-5-carboxylate
CID 156865308
ethyl 6-(difluoromethyl)-2-hydroxy-3,4-dihydro-2H-pyran-5-carboxylate
CID 163269522
ethyl 2-hydroxy-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-carboxylate
CID 163269525

Frequently Asked Questions

What is the IUPAC name of methyl 2-butoxy-6-methyl-3,4-dihydro-2H-pyran-5-carboxylate?
The IUPAC name of methyl 2-butoxy-6-methyl-3,4-dihydro-2H-pyran-5-carboxylate (CID 52912852) is methyl 2-butoxy-6-methyl-3,4-dihydro-2H-pyran-5-carboxylate.
What is the SMILES notation for methyl 2-butoxy-6-methyl-3,4-dihydro-2H-pyran-5-carboxylate?
The canonical SMILES for methyl 2-butoxy-6-methyl-3,4-dihydro-2H-pyran-5-carboxylate is CCCCOC1CCC(C(=O)OC)=C(C)O1.
What is the InChIKey of methyl 2-butoxy-6-methyl-3,4-dihydro-2H-pyran-5-carboxylate?
The InChIKey is BEFLGGYAAIFJHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4/c1-4-5-8-15-11-7-6-10(9(2)16-11)12(13)14-3/h11H,4-8H2,1-3H3.
What are the key properties of methyl 2-butoxy-6-methyl-3,4-dihydro-2H-pyran-5-carboxylate?
methyl 2-butoxy-6-methyl-3,4-dihydro-2H-pyran-5-carboxylate has a molecular weight of 228.29 g/mol, XLogP of 2.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-butoxy-6-methyl-3,4-dihydro-2H-pyran-5-carboxylate is sourced from PubChem (CID 52912852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).