ethyl 4H-pyran-3-carboxylate

C8H10O3 — CID 91037175

IUPACethyl 4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=COC=CC1
InChIInChI=1S/C8H10O3/c1-2-11-8(9)7-4-3-5-10-6-7/h3,5-6H,2,4H2,1H3
InChIKeyYRXYFESNWZYWSD-UHFFFAOYSA-N
MW154.16 g/mol
LogP1.37
Rot. Bonds2

About ethyl 4H-pyran-3-carboxylate

ethyl 4H-pyran-3-carboxylate (PubChem CID 91037175) has the molecular formula C8H10O3 and a molecular weight of 154.16 g/mol. Its IUPAC name is ethyl 4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 4H-pyran-3-carboxylate
PubChem CID91037175
Molecular FormulaC8H10O3
Molecular Weight154.16 g/mol
Exact Mass154.06
IUPAC Nameethyl 4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=COC=CC1
InChIInChI=1S/C8H10O3/c1-2-11-8(9)7-4-3-5-10-6-7/h3,5-6H,2,4H2,1H3
InChIKeyYRXYFESNWZYWSD-UHFFFAOYSA-N
XLogP1.37
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.16
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 4H-pyran-3-carboxylate?
The IUPAC name of ethyl 4H-pyran-3-carboxylate (CID 91037175) is ethyl 4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl 4H-pyran-3-carboxylate?
The canonical SMILES for ethyl 4H-pyran-3-carboxylate is CCOC(=O)C1=COC=CC1.
What is the InChIKey of ethyl 4H-pyran-3-carboxylate?
The InChIKey is YRXYFESNWZYWSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O3/c1-2-11-8(9)7-4-3-5-10-6-7/h3,5-6H,2,4H2,1H3.
What are the key properties of ethyl 4H-pyran-3-carboxylate?
ethyl 4H-pyran-3-carboxylate has a molecular weight of 154.16 g/mol, XLogP of 1.37, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4H-pyran-3-carboxylate is sourced from PubChem (CID 91037175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).