ethyl 2-methyl-6-oxo-4-pentylpyran-3-carboxylate

C14H20O4 — CID 101410529

IUPACethyl 2-methyl-6-oxo-4-pentylpyran-3-carboxylate
SMILESCCCCCc1cc(=O)oc(C)c1C(=O)OCC
InChIInChI=1S/C14H20O4/c1-4-6-7-8-11-9-12(15)18-10(3)13(11)14(16)17-5-2/h9H,4-8H2,1-3H3
InChIKeyWLOLHSUDLYTFSD-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.86
Rot. Bonds6

About ethyl 2-methyl-6-oxo-4-pentylpyran-3-carboxylate

ethyl 2-methyl-6-oxo-4-pentylpyran-3-carboxylate (PubChem CID 101410529) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is ethyl 2-methyl-6-oxo-4-pentylpyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-6-oxo-4-pentylpyran-3-carboxylate
PubChem CID101410529
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Nameethyl 2-methyl-6-oxo-4-pentylpyran-3-carboxylate
SMILESCCCCCc1cc(=O)oc(C)c1C(=O)OCC
InChIInChI=1S/C14H20O4/c1-4-6-7-8-11-9-12(15)18-10(3)13(11)14(16)17-5-2/h9H,4-8H2,1-3H3
InChIKeyWLOLHSUDLYTFSD-UHFFFAOYSA-N
XLogP2.86
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.86
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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-6-oxo-4-pentylpyran-3-carboxylate?
The IUPAC name of ethyl 2-methyl-6-oxo-4-pentylpyran-3-carboxylate (CID 101410529) is ethyl 2-methyl-6-oxo-4-pentylpyran-3-carboxylate.
What is the SMILES notation for ethyl 2-methyl-6-oxo-4-pentylpyran-3-carboxylate?
The canonical SMILES for ethyl 2-methyl-6-oxo-4-pentylpyran-3-carboxylate is CCCCCc1cc(=O)oc(C)c1C(=O)OCC.
What is the InChIKey of ethyl 2-methyl-6-oxo-4-pentylpyran-3-carboxylate?
The InChIKey is WLOLHSUDLYTFSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c1-4-6-7-8-11-9-12(15)18-10(3)13(11)14(16)17-5-2/h9H,4-8H2,1-3H3.
What are the key properties of ethyl 2-methyl-6-oxo-4-pentylpyran-3-carboxylate?
ethyl 2-methyl-6-oxo-4-pentylpyran-3-carboxylate has a molecular weight of 252.31 g/mol, XLogP of 2.86, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-6-oxo-4-pentylpyran-3-carboxylate is sourced from PubChem (CID 101410529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).