propyl 2,2-dimethyl-4-oxo-3H-pyran-6-carboxylate

C11H16O4 — CID 163957642

IUPACpropyl 2,2-dimethyl-4-oxo-3H-pyran-6-carboxylate
SMILESCCCOC(=O)C1=CC(=O)CC(C)(C)O1
InChIInChI=1S/C11H16O4/c1-4-5-14-10(13)9-6-8(12)7-11(2,3)15-9/h6H,4-5,7H2,1-3H3
InChIKeySEUCAJXGNOVKST-UHFFFAOYSA-N
MW212.24 g/mol
LogP1.59
Rot. Bonds3

About propyl 2,2-dimethyl-4-oxo-3H-pyran-6-carboxylate

propyl 2,2-dimethyl-4-oxo-3H-pyran-6-carboxylate (PubChem CID 163957642) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is propyl 2,2-dimethyl-4-oxo-3H-pyran-6-carboxylate.

Molecular Properties

Compound Namepropyl 2,2-dimethyl-4-oxo-3H-pyran-6-carboxylate
PubChem CID163957642
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Namepropyl 2,2-dimethyl-4-oxo-3H-pyran-6-carboxylate
SMILESCCCOC(=O)C1=CC(=O)CC(C)(C)O1
InChIInChI=1S/C11H16O4/c1-4-5-14-10(13)9-6-8(12)7-11(2,3)15-9/h6H,4-5,7H2,1-3H3
InChIKeySEUCAJXGNOVKST-UHFFFAOYSA-N
XLogP1.59
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of propyl 2,2-dimethyl-4-oxo-3H-pyran-6-carboxylate?
The IUPAC name of propyl 2,2-dimethyl-4-oxo-3H-pyran-6-carboxylate (CID 163957642) is propyl 2,2-dimethyl-4-oxo-3H-pyran-6-carboxylate.
What is the SMILES notation for propyl 2,2-dimethyl-4-oxo-3H-pyran-6-carboxylate?
The canonical SMILES for propyl 2,2-dimethyl-4-oxo-3H-pyran-6-carboxylate is CCCOC(=O)C1=CC(=O)CC(C)(C)O1.
What is the InChIKey of propyl 2,2-dimethyl-4-oxo-3H-pyran-6-carboxylate?
The InChIKey is SEUCAJXGNOVKST-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4/c1-4-5-14-10(13)9-6-8(12)7-11(2,3)15-9/h6H,4-5,7H2,1-3H3.
What are the key properties of propyl 2,2-dimethyl-4-oxo-3H-pyran-6-carboxylate?
propyl 2,2-dimethyl-4-oxo-3H-pyran-6-carboxylate has a molecular weight of 212.24 g/mol, XLogP of 1.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2,2-dimethyl-4-oxo-3H-pyran-6-carboxylate is sourced from PubChem (CID 163957642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).