(4-methoxy-6-oxo-2-pentylpyran-3-yl)methyl acetate

C14H20O5 — CID 170988455

IUPAC(4-methoxy-6-oxo-2-pentylpyran-3-yl)methyl acetate
SMILESCCCCCc1oc(=O)cc(OC)c1COC(C)=O
InChIInChI=1S/C14H20O5/c1-4-5-6-7-12-11(9-18-10(2)15)13(17-3)8-14(16)19-12/h8H,4-7,9H2,1-3H3
InChIKeyZUVKOGXQPNOWHG-UHFFFAOYSA-N
MW268.31 g/mol
LogP2.44
Rot. Bonds7

About (4-methoxy-6-oxo-2-pentylpyran-3-yl)methyl acetate

(4-methoxy-6-oxo-2-pentylpyran-3-yl)methyl acetate (PubChem CID 170988455) has the molecular formula C14H20O5 and a molecular weight of 268.31 g/mol. Its IUPAC name is (4-methoxy-6-oxo-2-pentylpyran-3-yl)methyl acetate.

Molecular Properties

Compound Name(4-methoxy-6-oxo-2-pentylpyran-3-yl)methyl acetate
PubChem CID170988455
Molecular FormulaC14H20O5
Molecular Weight268.31 g/mol
Exact Mass268.13
IUPAC Name(4-methoxy-6-oxo-2-pentylpyran-3-yl)methyl acetate
SMILESCCCCCc1oc(=O)cc(OC)c1COC(C)=O
InChIInChI=1S/C14H20O5/c1-4-5-6-7-12-11(9-18-10(2)15)13(17-3)8-14(16)19-12/h8H,4-7,9H2,1-3H3
InChIKeyZUVKOGXQPNOWHG-UHFFFAOYSA-N
XLogP2.44
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 52.44
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 (4-methoxy-6-oxo-2-pentylpyran-3-yl)methyl acetate?
The IUPAC name of (4-methoxy-6-oxo-2-pentylpyran-3-yl)methyl acetate (CID 170988455) is (4-methoxy-6-oxo-2-pentylpyran-3-yl)methyl acetate.
What is the SMILES notation for (4-methoxy-6-oxo-2-pentylpyran-3-yl)methyl acetate?
The canonical SMILES for (4-methoxy-6-oxo-2-pentylpyran-3-yl)methyl acetate is CCCCCc1oc(=O)cc(OC)c1COC(C)=O.
What is the InChIKey of (4-methoxy-6-oxo-2-pentylpyran-3-yl)methyl acetate?
The InChIKey is ZUVKOGXQPNOWHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O5/c1-4-5-6-7-12-11(9-18-10(2)15)13(17-3)8-14(16)19-12/h8H,4-7,9H2,1-3H3.
What are the key properties of (4-methoxy-6-oxo-2-pentylpyran-3-yl)methyl acetate?
(4-methoxy-6-oxo-2-pentylpyran-3-yl)methyl acetate has a molecular weight of 268.31 g/mol, XLogP of 2.44, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxy-6-oxo-2-pentylpyran-3-yl)methyl acetate is sourced from PubChem (CID 170988455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).