ethyl 6-butoxy-3,6-dihydro-2H-pyran-2-carboxylate

C12H20O4 — CID 593200

IUPACethyl 6-butoxy-3,6-dihydro-2H-pyran-2-carboxylate
SMILESCCCCOC1C=CCC(C(=O)OCC)O1
InChIInChI=1S/C12H20O4/c1-3-5-9-15-11-8-6-7-10(16-11)12(13)14-4-2/h6,8,10-11H,3-5,7,9H2,1-2H3
InChIKeyLTGVVRZAQNPRPS-UHFFFAOYSA-N
MW228.29 g/mol
LogP2.04
Rot. Bonds6

About ethyl 6-butoxy-3,6-dihydro-2H-pyran-2-carboxylate

ethyl 6-butoxy-3,6-dihydro-2H-pyran-2-carboxylate (PubChem CID 593200) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is ethyl 6-butoxy-3,6-dihydro-2H-pyran-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-butoxy-3,6-dihydro-2H-pyran-2-carboxylate
PubChem CID593200
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Nameethyl 6-butoxy-3,6-dihydro-2H-pyran-2-carboxylate
SMILESCCCCOC1C=CCC(C(=O)OCC)O1
InChIInChI=1S/C12H20O4/c1-3-5-9-15-11-8-6-7-10(16-11)12(13)14-4-2/h6,8,10-11H,3-5,7,9H2,1-2H3
InChIKeyLTGVVRZAQNPRPS-UHFFFAOYSA-N
XLogP2.04
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.04
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 ethyl 6-butoxy-3,6-dihydro-2H-pyran-2-carboxylate?
The IUPAC name of ethyl 6-butoxy-3,6-dihydro-2H-pyran-2-carboxylate (CID 593200) is ethyl 6-butoxy-3,6-dihydro-2H-pyran-2-carboxylate.
What is the SMILES notation for ethyl 6-butoxy-3,6-dihydro-2H-pyran-2-carboxylate?
The canonical SMILES for ethyl 6-butoxy-3,6-dihydro-2H-pyran-2-carboxylate is CCCCOC1C=CCC(C(=O)OCC)O1.
What is the InChIKey of ethyl 6-butoxy-3,6-dihydro-2H-pyran-2-carboxylate?
The InChIKey is LTGVVRZAQNPRPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4/c1-3-5-9-15-11-8-6-7-10(16-11)12(13)14-4-2/h6,8,10-11H,3-5,7,9H2,1-2H3.
What are the key properties of ethyl 6-butoxy-3,6-dihydro-2H-pyran-2-carboxylate?
ethyl 6-butoxy-3,6-dihydro-2H-pyran-2-carboxylate has a molecular weight of 228.29 g/mol, XLogP of 2.04, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-butoxy-3,6-dihydro-2H-pyran-2-carboxylate is sourced from PubChem (CID 593200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).