methyl 3-hexoxy-4-oxopyran-2-carboxylate

C13H18O5 — CID 170566294

IUPACmethyl 3-hexoxy-4-oxopyran-2-carboxylate
SMILESCCCCCCOc1c(C(=O)OC)occc1=O
InChIInChI=1S/C13H18O5/c1-3-4-5-6-8-17-11-10(14)7-9-18-12(11)13(15)16-2/h7,9H,3-6,8H2,1-2H3
InChIKeyQQTDMCAKRLHPKT-UHFFFAOYSA-N
MW254.28 g/mol
LogP2.39
Rot. Bonds7

About methyl 3-hexoxy-4-oxopyran-2-carboxylate

methyl 3-hexoxy-4-oxopyran-2-carboxylate (PubChem CID 170566294) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is methyl 3-hexoxy-4-oxopyran-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-hexoxy-4-oxopyran-2-carboxylate
PubChem CID170566294
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Namemethyl 3-hexoxy-4-oxopyran-2-carboxylate
SMILESCCCCCCOc1c(C(=O)OC)occc1=O
InChIInChI=1S/C13H18O5/c1-3-4-5-6-8-17-11-10(14)7-9-18-12(11)13(15)16-2/h7,9H,3-6,8H2,1-2H3
InChIKeyQQTDMCAKRLHPKT-UHFFFAOYSA-N
XLogP2.39
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 methyl 3-hexoxy-4-oxopyran-2-carboxylate?
The IUPAC name of methyl 3-hexoxy-4-oxopyran-2-carboxylate (CID 170566294) is methyl 3-hexoxy-4-oxopyran-2-carboxylate.
What is the SMILES notation for methyl 3-hexoxy-4-oxopyran-2-carboxylate?
The canonical SMILES for methyl 3-hexoxy-4-oxopyran-2-carboxylate is CCCCCCOc1c(C(=O)OC)occc1=O.
What is the InChIKey of methyl 3-hexoxy-4-oxopyran-2-carboxylate?
The InChIKey is QQTDMCAKRLHPKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O5/c1-3-4-5-6-8-17-11-10(14)7-9-18-12(11)13(15)16-2/h7,9H,3-6,8H2,1-2H3.
What are the key properties of methyl 3-hexoxy-4-oxopyran-2-carboxylate?
methyl 3-hexoxy-4-oxopyran-2-carboxylate has a molecular weight of 254.28 g/mol, XLogP of 2.39, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hexoxy-4-oxopyran-2-carboxylate is sourced from PubChem (CID 170566294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).