methyl 5-ethylidene-4,6-dimethyl-4H-pyran-3-carboxylate

C11H16O3 — CID 173471694

IUPACmethyl 5-ethylidene-4,6-dimethyl-4H-pyran-3-carboxylate
SMILESCC=C1C(C)OC=C(C(=O)OC)C1C
InChIInChI=1S/C11H16O3/c1-5-9-7(2)10(11(12)13-4)6-14-8(9)3/h5-8H,1-4H3
InChIKeyWWRVATCYNYRICU-UHFFFAOYSA-N
MW196.25 g/mol
LogP2.04
Rot. Bonds1

About methyl 5-ethylidene-4,6-dimethyl-4H-pyran-3-carboxylate

methyl 5-ethylidene-4,6-dimethyl-4H-pyran-3-carboxylate (PubChem CID 173471694) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is methyl 5-ethylidene-4,6-dimethyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-ethylidene-4,6-dimethyl-4H-pyran-3-carboxylate
PubChem CID173471694
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Namemethyl 5-ethylidene-4,6-dimethyl-4H-pyran-3-carboxylate
SMILESCC=C1C(C)OC=C(C(=O)OC)C1C
InChIInChI=1S/C11H16O3/c1-5-9-7(2)10(11(12)13-4)6-14-8(9)3/h5-8H,1-4H3
InChIKeyWWRVATCYNYRICU-UHFFFAOYSA-N
XLogP2.04
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-ethylidene-4,6-dimethyl-4H-pyran-3-carboxylate?
The IUPAC name of methyl 5-ethylidene-4,6-dimethyl-4H-pyran-3-carboxylate (CID 173471694) is methyl 5-ethylidene-4,6-dimethyl-4H-pyran-3-carboxylate.
What is the SMILES notation for methyl 5-ethylidene-4,6-dimethyl-4H-pyran-3-carboxylate?
The canonical SMILES for methyl 5-ethylidene-4,6-dimethyl-4H-pyran-3-carboxylate is CC=C1C(C)OC=C(C(=O)OC)C1C.
What is the InChIKey of methyl 5-ethylidene-4,6-dimethyl-4H-pyran-3-carboxylate?
The InChIKey is WWRVATCYNYRICU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-5-9-7(2)10(11(12)13-4)6-14-8(9)3/h5-8H,1-4H3.
What are the key properties of methyl 5-ethylidene-4,6-dimethyl-4H-pyran-3-carboxylate?
methyl 5-ethylidene-4,6-dimethyl-4H-pyran-3-carboxylate has a molecular weight of 196.25 g/mol, XLogP of 2.04, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-ethylidene-4,6-dimethyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 173471694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).