methyl 4H-pyran-3-carboxylate

C7H8O3 — CID 91148663

IUPACmethyl 4H-pyran-3-carboxylate
SMILESCOC(=O)C1=COC=CC1
InChIInChI=1S/C7H8O3/c1-9-7(8)6-3-2-4-10-5-6/h2,4-5H,3H2,1H3
InChIKeyYKBJVFUTXYJELQ-UHFFFAOYSA-N
MW140.14 g/mol
LogP0.98
Rot. Bonds1

About methyl 4H-pyran-3-carboxylate

methyl 4H-pyran-3-carboxylate (PubChem CID 91148663) has the molecular formula C7H8O3 and a molecular weight of 140.14 g/mol. Its IUPAC name is methyl 4H-pyran-3-carboxylate.

Molecular Properties

Compound Namemethyl 4H-pyran-3-carboxylate
PubChem CID91148663
Molecular FormulaC7H8O3
Molecular Weight140.14 g/mol
Exact Mass140.05
IUPAC Namemethyl 4H-pyran-3-carboxylate
SMILESCOC(=O)C1=COC=CC1
InChIInChI=1S/C7H8O3/c1-9-7(8)6-3-2-4-10-5-6/h2,4-5H,3H2,1H3
InChIKeyYKBJVFUTXYJELQ-UHFFFAOYSA-N
XLogP0.98
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.14
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4H-pyran-3-carboxylate?
The IUPAC name of methyl 4H-pyran-3-carboxylate (CID 91148663) is methyl 4H-pyran-3-carboxylate.
What is the SMILES notation for methyl 4H-pyran-3-carboxylate?
The canonical SMILES for methyl 4H-pyran-3-carboxylate is COC(=O)C1=COC=CC1.
What is the InChIKey of methyl 4H-pyran-3-carboxylate?
The InChIKey is YKBJVFUTXYJELQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O3/c1-9-7(8)6-3-2-4-10-5-6/h2,4-5H,3H2,1H3.
What are the key properties of methyl 4H-pyran-3-carboxylate?
methyl 4H-pyran-3-carboxylate has a molecular weight of 140.14 g/mol, XLogP of 0.98, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4H-pyran-3-carboxylate is sourced from PubChem (CID 91148663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).