ethyl 2-formyl-3,6-dihydro-2H-pyran-5-carboxylate

C9H12O4 — CID 153497719

IUPACethyl 2-formyl-3,6-dihydro-2H-pyran-5-carboxylate
SMILESCCOC(=O)C1=CCC(C=O)OC1
InChIInChI=1S/C9H12O4/c1-2-12-9(11)7-3-4-8(5-10)13-6-7/h3,5,8H,2,4,6H2,1H3
InChIKeyQTHVRLBFQBEULY-UHFFFAOYSA-N
MW184.19 g/mol
LogP0.46
Rot. Bonds3

About ethyl 2-formyl-3,6-dihydro-2H-pyran-5-carboxylate

ethyl 2-formyl-3,6-dihydro-2H-pyran-5-carboxylate (PubChem CID 153497719) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is ethyl 2-formyl-3,6-dihydro-2H-pyran-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-formyl-3,6-dihydro-2H-pyran-5-carboxylate
PubChem CID153497719
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Nameethyl 2-formyl-3,6-dihydro-2H-pyran-5-carboxylate
SMILESCCOC(=O)C1=CCC(C=O)OC1
InChIInChI=1S/C9H12O4/c1-2-12-9(11)7-3-4-8(5-10)13-6-7/h3,5,8H,2,4,6H2,1H3
InChIKeyQTHVRLBFQBEULY-UHFFFAOYSA-N
XLogP0.46
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-formyl-3,6-dihydro-2H-pyran-5-carboxylate?
The IUPAC name of ethyl 2-formyl-3,6-dihydro-2H-pyran-5-carboxylate (CID 153497719) is ethyl 2-formyl-3,6-dihydro-2H-pyran-5-carboxylate.
What is the SMILES notation for ethyl 2-formyl-3,6-dihydro-2H-pyran-5-carboxylate?
The canonical SMILES for ethyl 2-formyl-3,6-dihydro-2H-pyran-5-carboxylate is CCOC(=O)C1=CCC(C=O)OC1.
What is the InChIKey of ethyl 2-formyl-3,6-dihydro-2H-pyran-5-carboxylate?
The InChIKey is QTHVRLBFQBEULY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c1-2-12-9(11)7-3-4-8(5-10)13-6-7/h3,5,8H,2,4,6H2,1H3.
What are the key properties of ethyl 2-formyl-3,6-dihydro-2H-pyran-5-carboxylate?
ethyl 2-formyl-3,6-dihydro-2H-pyran-5-carboxylate has a molecular weight of 184.19 g/mol, XLogP of 0.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-formyl-3,6-dihydro-2H-pyran-5-carboxylate is sourced from PubChem (CID 153497719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).