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

C13H18O4 — CID 164687111

IUPACethyl 6-oxo-3-pentylpyran-2-carboxylate
SMILESCCCCCc1ccc(=O)oc1C(=O)OCC
InChIInChI=1S/C13H18O4/c1-3-5-6-7-10-8-9-11(14)17-12(10)13(15)16-4-2/h8-9H,3-7H2,1-2H3
InChIKeyJJOZEKKOZBTIIE-UHFFFAOYSA-N
MW238.28 g/mol
LogP2.55
Rot. Bonds6

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

ethyl 6-oxo-3-pentylpyran-2-carboxylate (PubChem CID 164687111) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is ethyl 6-oxo-3-pentylpyran-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-oxo-3-pentylpyran-2-carboxylate
PubChem CID164687111
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Nameethyl 6-oxo-3-pentylpyran-2-carboxylate
SMILESCCCCCc1ccc(=O)oc1C(=O)OCC
InChIInChI=1S/C13H18O4/c1-3-5-6-7-10-8-9-11(14)17-12(10)13(15)16-4-2/h8-9H,3-7H2,1-2H3
InChIKeyJJOZEKKOZBTIIE-UHFFFAOYSA-N
XLogP2.55
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 52.55
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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Related Compounds

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Mfmdfrqmkhxyrz-gfulkkfksa-
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Dimethyl 4-cyclohepta-2,4,6-trien-1-ylidenepyran-2,6-dicarboxylate
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2-methoxyethyl (E)-2-[(E)-hex-2-enoxy]but-2-enoate
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2-methoxyethyl (E)-2-[(E)-hex-2-enoxy]pent-2-enoate
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Ethyl 3,4-dimethyl-6-oxopyran-2-carboxylate
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CID 134859050

Frequently Asked Questions

What is the IUPAC name of ethyl 6-oxo-3-pentylpyran-2-carboxylate?
The IUPAC name of ethyl 6-oxo-3-pentylpyran-2-carboxylate (CID 164687111) is ethyl 6-oxo-3-pentylpyran-2-carboxylate.
What is the SMILES notation for ethyl 6-oxo-3-pentylpyran-2-carboxylate?
The canonical SMILES for ethyl 6-oxo-3-pentylpyran-2-carboxylate is CCCCCc1ccc(=O)oc1C(=O)OCC.
What is the InChIKey of ethyl 6-oxo-3-pentylpyran-2-carboxylate?
The InChIKey is JJOZEKKOZBTIIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-3-5-6-7-10-8-9-11(14)17-12(10)13(15)16-4-2/h8-9H,3-7H2,1-2H3.
What are the key properties of ethyl 6-oxo-3-pentylpyran-2-carboxylate?
ethyl 6-oxo-3-pentylpyran-2-carboxylate has a molecular weight of 238.28 g/mol, XLogP of 2.55, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-oxo-3-pentylpyran-2-carboxylate is sourced from PubChem (CID 164687111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).