(3R,4Z,6E)-5-ethyl-3-methyl-7-[(2R)-6-oxo-2,3-dihydropyran-2-yl]hepta-4,6-dienal

C15H20O3 — CID 53496487

IUPAC(3R,4Z,6E)-5-ethyl-3-methyl-7-[(2R)-6-oxo-2,3-dihydropyran-2-yl]hepta-4,6-dienal
SMILESCCC(=C/[C@H](C)CC=O)/C=C/[C@H]1CC=CC(=O)O1
InChIInChI=1S/C15H20O3/c1-3-13(11-12(2)9-10-16)7-8-14-5-4-6-15(17)18-14/h4,6-8,10-12,14H,3,5,9H2,1-2H3/b8-7+,13-11-/t12-,14-/m1/s1
InChIKeyVWFSXTCAFGWALG-LAOHDAKBSA-N
MW248.32 g/mol
LogP2.98
Rot. Bonds6

About (3R,4Z,6E)-5-ethyl-3-methyl-7-[(2R)-6-oxo-2,3-dihydropyran-2-yl]hepta-4,6-dienal

(3R,4Z,6E)-5-ethyl-3-methyl-7-[(2R)-6-oxo-2,3-dihydropyran-2-yl]hepta-4,6-dienal (PubChem CID 53496487) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is (3R,4Z,6E)-5-ethyl-3-methyl-7-[(2R)-6-oxo-2,3-dihydropyran-2-yl]hepta-4,6-dienal.

Molecular Properties

Compound Name(3R,4Z,6E)-5-ethyl-3-methyl-7-[(2R)-6-oxo-2,3-dihydropyran-2-yl]hepta-4,6-dienal
PubChem CID53496487
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name(3R,4Z,6E)-5-ethyl-3-methyl-7-[(2R)-6-oxo-2,3-dihydropyran-2-yl]hepta-4,6-dienal
SMILESCCC(=C/[C@H](C)CC=O)/C=C/[C@H]1CC=CC(=O)O1
InChIInChI=1S/C15H20O3/c1-3-13(11-12(2)9-10-16)7-8-14-5-4-6-15(17)18-14/h4,6-8,10-12,14H,3,5,9H2,1-2H3/b8-7+,13-11-/t12-,14-/m1/s1
InChIKeyVWFSXTCAFGWALG-LAOHDAKBSA-N
XLogP2.98
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4Z,6E)-5-ethyl-3-methyl-7-[(2R)-6-oxo-2,3-dihydropyran-2-yl]hepta-4,6-dienal?
The IUPAC name of (3R,4Z,6E)-5-ethyl-3-methyl-7-[(2R)-6-oxo-2,3-dihydropyran-2-yl]hepta-4,6-dienal (CID 53496487) is (3R,4Z,6E)-5-ethyl-3-methyl-7-[(2R)-6-oxo-2,3-dihydropyran-2-yl]hepta-4,6-dienal.
What is the SMILES notation for (3R,4Z,6E)-5-ethyl-3-methyl-7-[(2R)-6-oxo-2,3-dihydropyran-2-yl]hepta-4,6-dienal?
The canonical SMILES for (3R,4Z,6E)-5-ethyl-3-methyl-7-[(2R)-6-oxo-2,3-dihydropyran-2-yl]hepta-4,6-dienal is CCC(=C/[C@H](C)CC=O)/C=C/[C@H]1CC=CC(=O)O1.
What is the InChIKey of (3R,4Z,6E)-5-ethyl-3-methyl-7-[(2R)-6-oxo-2,3-dihydropyran-2-yl]hepta-4,6-dienal?
The InChIKey is VWFSXTCAFGWALG-LAOHDAKBSA-N. The full InChI is InChI=1S/C15H20O3/c1-3-13(11-12(2)9-10-16)7-8-14-5-4-6-15(17)18-14/h4,6-8,10-12,14H,3,5,9H2,1-2H3/b8-7+,13-11-/t12-,14-/m1/s1.
What are the key properties of (3R,4Z,6E)-5-ethyl-3-methyl-7-[(2R)-6-oxo-2,3-dihydropyran-2-yl]hepta-4,6-dienal?
(3R,4Z,6E)-5-ethyl-3-methyl-7-[(2R)-6-oxo-2,3-dihydropyran-2-yl]hepta-4,6-dienal has a molecular weight of 248.32 g/mol, XLogP of 2.98, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4Z,6E)-5-ethyl-3-methyl-7-[(2R)-6-oxo-2,3-dihydropyran-2-yl]hepta-4,6-dienal is sourced from PubChem (CID 53496487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).