ethyl 5-methyl-3,4-dihydro-2H-pyran-4-carboxylate

C9H14O3 — CID 566089

IUPACethyl 5-methyl-3,4-dihydro-2H-pyran-4-carboxylate
SMILESCCOC(=O)C1CCOC=C1C
InChIInChI=1S/C9H14O3/c1-3-12-9(10)8-4-5-11-6-7(8)2/h6,8H,3-5H2,1-2H3
InChIKeyXMUBMBVDGDQGHU-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.49
Rot. Bonds2

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

ethyl 5-methyl-3,4-dihydro-2H-pyran-4-carboxylate (PubChem CID 566089) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is ethyl 5-methyl-3,4-dihydro-2H-pyran-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-3,4-dihydro-2H-pyran-4-carboxylate
PubChem CID566089
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Nameethyl 5-methyl-3,4-dihydro-2H-pyran-4-carboxylate
SMILESCCOC(=O)C1CCOC=C1C
InChIInChI=1S/C9H14O3/c1-3-12-9(10)8-4-5-11-6-7(8)2/h6,8H,3-5H2,1-2H3
InChIKeyXMUBMBVDGDQGHU-UHFFFAOYSA-N
XLogP1.49
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-3,4-dihydro-2H-pyran-4-carboxylate?
The IUPAC name of ethyl 5-methyl-3,4-dihydro-2H-pyran-4-carboxylate (CID 566089) is ethyl 5-methyl-3,4-dihydro-2H-pyran-4-carboxylate.
What is the SMILES notation for ethyl 5-methyl-3,4-dihydro-2H-pyran-4-carboxylate?
The canonical SMILES for ethyl 5-methyl-3,4-dihydro-2H-pyran-4-carboxylate is CCOC(=O)C1CCOC=C1C.
What is the InChIKey of ethyl 5-methyl-3,4-dihydro-2H-pyran-4-carboxylate?
The InChIKey is XMUBMBVDGDQGHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-3-12-9(10)8-4-5-11-6-7(8)2/h6,8H,3-5H2,1-2H3.
What are the key properties of ethyl 5-methyl-3,4-dihydro-2H-pyran-4-carboxylate?
ethyl 5-methyl-3,4-dihydro-2H-pyran-4-carboxylate has a molecular weight of 170.21 g/mol, XLogP of 1.49, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-3,4-dihydro-2H-pyran-4-carboxylate is sourced from PubChem (CID 566089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).