butyl 6-ethoxy-3-methyl-3,6-dihydro-2H-pyran-2-carboxylate

C13H22O4 — CID 23338794

IUPACbutyl 6-ethoxy-3-methyl-3,6-dihydro-2H-pyran-2-carboxylate
SMILESCCCCOC(=O)C1OC(OCC)C=CC1C
InChIInChI=1S/C13H22O4/c1-4-6-9-16-13(14)12-10(3)7-8-11(17-12)15-5-2/h7-8,10-12H,4-6,9H2,1-3H3
InChIKeyJNMLPFLLVGAGKP-UHFFFAOYSA-N
MW242.31 g/mol
LogP2.28
Rot. Bonds6

About butyl 6-ethoxy-3-methyl-3,6-dihydro-2H-pyran-2-carboxylate

butyl 6-ethoxy-3-methyl-3,6-dihydro-2H-pyran-2-carboxylate (PubChem CID 23338794) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is butyl 6-ethoxy-3-methyl-3,6-dihydro-2H-pyran-2-carboxylate.

Molecular Properties

Compound Namebutyl 6-ethoxy-3-methyl-3,6-dihydro-2H-pyran-2-carboxylate
PubChem CID23338794
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Namebutyl 6-ethoxy-3-methyl-3,6-dihydro-2H-pyran-2-carboxylate
SMILESCCCCOC(=O)C1OC(OCC)C=CC1C
InChIInChI=1S/C13H22O4/c1-4-6-9-16-13(14)12-10(3)7-8-11(17-12)15-5-2/h7-8,10-12H,4-6,9H2,1-3H3
InChIKeyJNMLPFLLVGAGKP-UHFFFAOYSA-N
XLogP2.28
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 6-ethoxy-3-methyl-3,6-dihydro-2H-pyran-2-carboxylate?
The IUPAC name of butyl 6-ethoxy-3-methyl-3,6-dihydro-2H-pyran-2-carboxylate (CID 23338794) is butyl 6-ethoxy-3-methyl-3,6-dihydro-2H-pyran-2-carboxylate.
What is the SMILES notation for butyl 6-ethoxy-3-methyl-3,6-dihydro-2H-pyran-2-carboxylate?
The canonical SMILES for butyl 6-ethoxy-3-methyl-3,6-dihydro-2H-pyran-2-carboxylate is CCCCOC(=O)C1OC(OCC)C=CC1C.
What is the InChIKey of butyl 6-ethoxy-3-methyl-3,6-dihydro-2H-pyran-2-carboxylate?
The InChIKey is JNMLPFLLVGAGKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4/c1-4-6-9-16-13(14)12-10(3)7-8-11(17-12)15-5-2/h7-8,10-12H,4-6,9H2,1-3H3.
What are the key properties of butyl 6-ethoxy-3-methyl-3,6-dihydro-2H-pyran-2-carboxylate?
butyl 6-ethoxy-3-methyl-3,6-dihydro-2H-pyran-2-carboxylate has a molecular weight of 242.31 g/mol, XLogP of 2.28, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 6-ethoxy-3-methyl-3,6-dihydro-2H-pyran-2-carboxylate is sourced from PubChem (CID 23338794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).