(3E)-6-[(3Z,5E)-hepta-1,3,5-trien-2-yl]-3-[(E)-3-methoxyprop-2-enylidene]-2-methylideneoxan-4-one

C17H20O3 — CID 142254377

IUPAC(3E)-6-[(3Z,5E)-hepta-1,3,5-trien-2-yl]-3-[(E)-3-methoxyprop-2-enylidene]-2-methylideneoxan-4-one
SMILESC=C1OC(C(=C)/C=C\C=C\C)CC(=O)/C1=C/C=C/OC
InChIInChI=1S/C17H20O3/c1-5-6-7-9-13(2)17-12-16(18)15(14(3)20-17)10-8-11-19-4/h5-11,17H,2-3,12H2,1,4H3/b6-5+,9-7-,11-8+,15-10+
InChIKeyZOIXVIHNMHGUTG-ZBAWVSMQSA-N
MW272.34 g/mol
LogP3.63
Rot. Bonds5

About (3E)-6-[(3Z,5E)-hepta-1,3,5-trien-2-yl]-3-[(E)-3-methoxyprop-2-enylidene]-2-methylideneoxan-4-one

(3E)-6-[(3Z,5E)-hepta-1,3,5-trien-2-yl]-3-[(E)-3-methoxyprop-2-enylidene]-2-methylideneoxan-4-one (PubChem CID 142254377) has the molecular formula C17H20O3 and a molecular weight of 272.34 g/mol. Its IUPAC name is (3E)-6-[(3Z,5E)-hepta-1,3,5-trien-2-yl]-3-[(E)-3-methoxyprop-2-enylidene]-2-methylideneoxan-4-one.

Molecular Properties

Compound Name(3E)-6-[(3Z,5E)-hepta-1,3,5-trien-2-yl]-3-[(E)-3-methoxyprop-2-enylidene]-2-methylideneoxan-4-one
PubChem CID142254377
Molecular FormulaC17H20O3
Molecular Weight272.34 g/mol
Exact Mass272.14
IUPAC Name(3E)-6-[(3Z,5E)-hepta-1,3,5-trien-2-yl]-3-[(E)-3-methoxyprop-2-enylidene]-2-methylideneoxan-4-one
SMILESC=C1OC(C(=C)/C=C\C=C\C)CC(=O)/C1=C/C=C/OC
InChIInChI=1S/C17H20O3/c1-5-6-7-9-13(2)17-12-16(18)15(14(3)20-17)10-8-11-19-4/h5-11,17H,2-3,12H2,1,4H3/b6-5+,9-7-,11-8+,15-10+
InChIKeyZOIXVIHNMHGUTG-ZBAWVSMQSA-N
XLogP3.63
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 53.63
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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (3E)-6-[(3Z,5E)-hepta-1,3,5-trien-2-yl]-3-[(E)-3-methoxyprop-2-enylidene]-2-methylideneoxan-4-one?
The IUPAC name of (3E)-6-[(3Z,5E)-hepta-1,3,5-trien-2-yl]-3-[(E)-3-methoxyprop-2-enylidene]-2-methylideneoxan-4-one (CID 142254377) is (3E)-6-[(3Z,5E)-hepta-1,3,5-trien-2-yl]-3-[(E)-3-methoxyprop-2-enylidene]-2-methylideneoxan-4-one.
What is the SMILES notation for (3E)-6-[(3Z,5E)-hepta-1,3,5-trien-2-yl]-3-[(E)-3-methoxyprop-2-enylidene]-2-methylideneoxan-4-one?
The canonical SMILES for (3E)-6-[(3Z,5E)-hepta-1,3,5-trien-2-yl]-3-[(E)-3-methoxyprop-2-enylidene]-2-methylideneoxan-4-one is C=C1OC(C(=C)/C=C\C=C\C)CC(=O)/C1=C/C=C/OC.
What is the InChIKey of (3E)-6-[(3Z,5E)-hepta-1,3,5-trien-2-yl]-3-[(E)-3-methoxyprop-2-enylidene]-2-methylideneoxan-4-one?
The InChIKey is ZOIXVIHNMHGUTG-ZBAWVSMQSA-N. The full InChI is InChI=1S/C17H20O3/c1-5-6-7-9-13(2)17-12-16(18)15(14(3)20-17)10-8-11-19-4/h5-11,17H,2-3,12H2,1,4H3/b6-5+,9-7-,11-8+,15-10+.
What are the key properties of (3E)-6-[(3Z,5E)-hepta-1,3,5-trien-2-yl]-3-[(E)-3-methoxyprop-2-enylidene]-2-methylideneoxan-4-one?
(3E)-6-[(3Z,5E)-hepta-1,3,5-trien-2-yl]-3-[(E)-3-methoxyprop-2-enylidene]-2-methylideneoxan-4-one has a molecular weight of 272.34 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-6-[(3Z,5E)-hepta-1,3,5-trien-2-yl]-3-[(E)-3-methoxyprop-2-enylidene]-2-methylideneoxan-4-one is sourced from PubChem (CID 142254377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).