(2E)-2-ethoxy-1-(2-methyl-3,4-dihydro-2H-pyran-6-yl)penta-2,4-dien-1-one

C13H18O3 — CID 134856523

IUPAC(2E)-2-ethoxy-1-(2-methyl-3,4-dihydro-2H-pyran-6-yl)penta-2,4-dien-1-one
SMILESC=C/C=C(/OCC)C(=O)C1=CCCC(C)O1
InChIInChI=1S/C13H18O3/c1-4-7-11(15-5-2)13(14)12-9-6-8-10(3)16-12/h4,7,9-10H,1,5-6,8H2,2-3H3/b11-7+
InChIKeyYULUGGZDIBLXJG-YRNVUSSQSA-N
MW222.28 g/mol
LogP2.74
Rot. Bonds5

About (2E)-2-ethoxy-1-(2-methyl-3,4-dihydro-2H-pyran-6-yl)penta-2,4-dien-1-one

(2E)-2-ethoxy-1-(2-methyl-3,4-dihydro-2H-pyran-6-yl)penta-2,4-dien-1-one (PubChem CID 134856523) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is (2E)-2-ethoxy-1-(2-methyl-3,4-dihydro-2H-pyran-6-yl)penta-2,4-dien-1-one.

Molecular Properties

Compound Name(2E)-2-ethoxy-1-(2-methyl-3,4-dihydro-2H-pyran-6-yl)penta-2,4-dien-1-one
PubChem CID134856523
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name(2E)-2-ethoxy-1-(2-methyl-3,4-dihydro-2H-pyran-6-yl)penta-2,4-dien-1-one
SMILESC=C/C=C(/OCC)C(=O)C1=CCCC(C)O1
InChIInChI=1S/C13H18O3/c1-4-7-11(15-5-2)13(14)12-9-6-8-10(3)16-12/h4,7,9-10H,1,5-6,8H2,2-3H3/b11-7+
InChIKeyYULUGGZDIBLXJG-YRNVUSSQSA-N
XLogP2.74
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-ethoxy-1-(2-methyl-3,4-dihydro-2H-pyran-6-yl)penta-2,4-dien-1-one?
The IUPAC name of (2E)-2-ethoxy-1-(2-methyl-3,4-dihydro-2H-pyran-6-yl)penta-2,4-dien-1-one (CID 134856523) is (2E)-2-ethoxy-1-(2-methyl-3,4-dihydro-2H-pyran-6-yl)penta-2,4-dien-1-one.
What is the SMILES notation for (2E)-2-ethoxy-1-(2-methyl-3,4-dihydro-2H-pyran-6-yl)penta-2,4-dien-1-one?
The canonical SMILES for (2E)-2-ethoxy-1-(2-methyl-3,4-dihydro-2H-pyran-6-yl)penta-2,4-dien-1-one is C=C/C=C(/OCC)C(=O)C1=CCCC(C)O1.
What is the InChIKey of (2E)-2-ethoxy-1-(2-methyl-3,4-dihydro-2H-pyran-6-yl)penta-2,4-dien-1-one?
The InChIKey is YULUGGZDIBLXJG-YRNVUSSQSA-N. The full InChI is InChI=1S/C13H18O3/c1-4-7-11(15-5-2)13(14)12-9-6-8-10(3)16-12/h4,7,9-10H,1,5-6,8H2,2-3H3/b11-7+.
What are the key properties of (2E)-2-ethoxy-1-(2-methyl-3,4-dihydro-2H-pyran-6-yl)penta-2,4-dien-1-one?
(2E)-2-ethoxy-1-(2-methyl-3,4-dihydro-2H-pyran-6-yl)penta-2,4-dien-1-one has a molecular weight of 222.28 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-ethoxy-1-(2-methyl-3,4-dihydro-2H-pyran-6-yl)penta-2,4-dien-1-one is sourced from PubChem (CID 134856523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).