5-O-ethyl 2-O-methyl 3-butoxy-4-oxopyran-2,5-dicarboxylate

C14H18O7 — CID 87412014

IUPAC5-O-ethyl 2-O-methyl 3-butoxy-4-oxopyran-2,5-dicarboxylate
SMILESCCCCOc1c(C(=O)OC)occ(C(=O)OCC)c1=O
InChIInChI=1S/C14H18O7/c1-4-6-7-20-11-10(15)9(13(16)19-5-2)8-21-12(11)14(17)18-3/h8H,4-7H2,1-3H3
InChIKeyWQTCCKUMKQSPNT-UHFFFAOYSA-N
MW298.29 g/mol
LogP1.78
Rot. Bonds7

About 5-O-ethyl 2-O-methyl 3-butoxy-4-oxopyran-2,5-dicarboxylate

5-O-ethyl 2-O-methyl 3-butoxy-4-oxopyran-2,5-dicarboxylate (PubChem CID 87412014) has the molecular formula C14H18O7 and a molecular weight of 298.29 g/mol. Its IUPAC name is 5-O-ethyl 2-O-methyl 3-butoxy-4-oxopyran-2,5-dicarboxylate.

Molecular Properties

Compound Name5-O-ethyl 2-O-methyl 3-butoxy-4-oxopyran-2,5-dicarboxylate
PubChem CID87412014
Molecular FormulaC14H18O7
Molecular Weight298.29 g/mol
Exact Mass298.11
IUPAC Name5-O-ethyl 2-O-methyl 3-butoxy-4-oxopyran-2,5-dicarboxylate
SMILESCCCCOc1c(C(=O)OC)occ(C(=O)OCC)c1=O
InChIInChI=1S/C14H18O7/c1-4-6-7-20-11-10(15)9(13(16)19-5-2)8-21-12(11)14(17)18-3/h8H,4-7H2,1-3H3
InChIKeyWQTCCKUMKQSPNT-UHFFFAOYSA-N
XLogP1.78
TPSA92.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-O-ethyl 2-O-methyl 3-butoxy-4-oxopyran-2,5-dicarboxylate?
The IUPAC name of 5-O-ethyl 2-O-methyl 3-butoxy-4-oxopyran-2,5-dicarboxylate (CID 87412014) is 5-O-ethyl 2-O-methyl 3-butoxy-4-oxopyran-2,5-dicarboxylate.
What is the SMILES notation for 5-O-ethyl 2-O-methyl 3-butoxy-4-oxopyran-2,5-dicarboxylate?
The canonical SMILES for 5-O-ethyl 2-O-methyl 3-butoxy-4-oxopyran-2,5-dicarboxylate is CCCCOc1c(C(=O)OC)occ(C(=O)OCC)c1=O.
What is the InChIKey of 5-O-ethyl 2-O-methyl 3-butoxy-4-oxopyran-2,5-dicarboxylate?
The InChIKey is WQTCCKUMKQSPNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O7/c1-4-6-7-20-11-10(15)9(13(16)19-5-2)8-21-12(11)14(17)18-3/h8H,4-7H2,1-3H3.
What are the key properties of 5-O-ethyl 2-O-methyl 3-butoxy-4-oxopyran-2,5-dicarboxylate?
5-O-ethyl 2-O-methyl 3-butoxy-4-oxopyran-2,5-dicarboxylate has a molecular weight of 298.29 g/mol, XLogP of 1.78, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-ethyl 2-O-methyl 3-butoxy-4-oxopyran-2,5-dicarboxylate is sourced from PubChem (CID 87412014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).