diethyl 6-oxo-4-pentyl-2H-pyran-3,3-dicarboxylate

C16H24O6 — CID 135002729

IUPACdiethyl 6-oxo-4-pentyl-2H-pyran-3,3-dicarboxylate
SMILESCCCCCC1=CC(=O)OCC1(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C16H24O6/c1-4-7-8-9-12-10-13(17)22-11-16(12,14(18)20-5-2)15(19)21-6-3/h10H,4-9,11H2,1-3H3
InChIKeyYEALKRGJCQIEQP-UHFFFAOYSA-N
MW312.36 g/mol
LogP2.16
Rot. Bonds8

About diethyl 6-oxo-4-pentyl-2H-pyran-3,3-dicarboxylate

diethyl 6-oxo-4-pentyl-2H-pyran-3,3-dicarboxylate (PubChem CID 135002729) has the molecular formula C16H24O6 and a molecular weight of 312.36 g/mol. Its IUPAC name is diethyl 6-oxo-4-pentyl-2H-pyran-3,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 6-oxo-4-pentyl-2H-pyran-3,3-dicarboxylate
PubChem CID135002729
Molecular FormulaC16H24O6
Molecular Weight312.36 g/mol
Exact Mass312.16
IUPAC Namediethyl 6-oxo-4-pentyl-2H-pyran-3,3-dicarboxylate
SMILESCCCCCC1=CC(=O)OCC1(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C16H24O6/c1-4-7-8-9-12-10-13(17)22-11-16(12,14(18)20-5-2)15(19)21-6-3/h10H,4-9,11H2,1-3H3
InChIKeyYEALKRGJCQIEQP-UHFFFAOYSA-N
XLogP2.16
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.36
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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Prop-2-enyl 3,3-dimethyl-6-oxocyclohexene-1-carboxylate
CID 134145426
(3,3-Dimethyl-6-oxocyclohexen-1-yl)methyl 3,3-dimethyl-6-oxocyclohexene-1-carboxylate
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CID 163014369
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Frequently Asked Questions

What is the IUPAC name of diethyl 6-oxo-4-pentyl-2H-pyran-3,3-dicarboxylate?
The IUPAC name of diethyl 6-oxo-4-pentyl-2H-pyran-3,3-dicarboxylate (CID 135002729) is diethyl 6-oxo-4-pentyl-2H-pyran-3,3-dicarboxylate.
What is the SMILES notation for diethyl 6-oxo-4-pentyl-2H-pyran-3,3-dicarboxylate?
The canonical SMILES for diethyl 6-oxo-4-pentyl-2H-pyran-3,3-dicarboxylate is CCCCCC1=CC(=O)OCC1(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 6-oxo-4-pentyl-2H-pyran-3,3-dicarboxylate?
The InChIKey is YEALKRGJCQIEQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O6/c1-4-7-8-9-12-10-13(17)22-11-16(12,14(18)20-5-2)15(19)21-6-3/h10H,4-9,11H2,1-3H3.
What are the key properties of diethyl 6-oxo-4-pentyl-2H-pyran-3,3-dicarboxylate?
diethyl 6-oxo-4-pentyl-2H-pyran-3,3-dicarboxylate has a molecular weight of 312.36 g/mol, XLogP of 2.16, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 6-oxo-4-pentyl-2H-pyran-3,3-dicarboxylate is sourced from PubChem (CID 135002729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).