methyl 3-(5-methylidene-2-oxo-6-pentylpyran-3-yl)propanoate

C15H22O4 — CID 25187965

IUPACmethyl 3-(5-methylidene-2-oxo-6-pentylpyran-3-yl)propanoate
SMILESC=C1C=C(CCC(=O)OC)C(=O)OC1CCCCC
InChIInChI=1S/C15H22O4/c1-4-5-6-7-13-11(2)10-12(15(17)19-13)8-9-14(16)18-3/h10,13H,2,4-9H2,1,3H3
InChIKeyMOCFLYVFKGZCJW-UHFFFAOYSA-N
MW266.34 g/mol
LogP2.93
Rot. Bonds7

About methyl 3-(5-methylidene-2-oxo-6-pentylpyran-3-yl)propanoate

methyl 3-(5-methylidene-2-oxo-6-pentylpyran-3-yl)propanoate (PubChem CID 25187965) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is methyl 3-(5-methylidene-2-oxo-6-pentylpyran-3-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(5-methylidene-2-oxo-6-pentylpyran-3-yl)propanoate
PubChem CID25187965
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Namemethyl 3-(5-methylidene-2-oxo-6-pentylpyran-3-yl)propanoate
SMILESC=C1C=C(CCC(=O)OC)C(=O)OC1CCCCC
InChIInChI=1S/C15H22O4/c1-4-5-6-7-13-11(2)10-12(15(17)19-13)8-9-14(16)18-3/h10,13H,2,4-9H2,1,3H3
InChIKeyMOCFLYVFKGZCJW-UHFFFAOYSA-N
XLogP2.93
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(5-methylidene-2-oxo-6-pentylpyran-3-yl)propanoate?
The IUPAC name of methyl 3-(5-methylidene-2-oxo-6-pentylpyran-3-yl)propanoate (CID 25187965) is methyl 3-(5-methylidene-2-oxo-6-pentylpyran-3-yl)propanoate.
What is the SMILES notation for methyl 3-(5-methylidene-2-oxo-6-pentylpyran-3-yl)propanoate?
The canonical SMILES for methyl 3-(5-methylidene-2-oxo-6-pentylpyran-3-yl)propanoate is C=C1C=C(CCC(=O)OC)C(=O)OC1CCCCC.
What is the InChIKey of methyl 3-(5-methylidene-2-oxo-6-pentylpyran-3-yl)propanoate?
The InChIKey is MOCFLYVFKGZCJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O4/c1-4-5-6-7-13-11(2)10-12(15(17)19-13)8-9-14(16)18-3/h10,13H,2,4-9H2,1,3H3.
What are the key properties of methyl 3-(5-methylidene-2-oxo-6-pentylpyran-3-yl)propanoate?
methyl 3-(5-methylidene-2-oxo-6-pentylpyran-3-yl)propanoate has a molecular weight of 266.34 g/mol, XLogP of 2.93, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(5-methylidene-2-oxo-6-pentylpyran-3-yl)propanoate is sourced from PubChem (CID 25187965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).