(2E,3E)-2,3-di(ethylidene)-6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-methoxypyran-4-one

C17H20O3 — CID 170122750

IUPAC(2E,3E)-2,3-di(ethylidene)-6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-methoxypyran-4-one
SMILESC=C/C(=C\C=C/C)c1oc(=C/C)/c(=C\C)c(=O)c1OC
InChIInChI=1S/C17H20O3/c1-6-10-11-12(7-2)16-17(19-5)15(18)13(8-3)14(9-4)20-16/h6-11H,2H2,1,3-5H3/b10-6-,12-11+,13-8+,14-9+
InChIKeyFNECCGZCKKWIDQ-MIRZAVKYSA-N
MW272.34 g/mol
LogP2.39
Rot. Bonds4

About (2E,3E)-2,3-di(ethylidene)-6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-methoxypyran-4-one

(2E,3E)-2,3-di(ethylidene)-6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-methoxypyran-4-one (PubChem CID 170122750) has the molecular formula C17H20O3 and a molecular weight of 272.34 g/mol. Its IUPAC name is (2E,3E)-2,3-di(ethylidene)-6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-methoxypyran-4-one.

Molecular Properties

Compound Name(2E,3E)-2,3-di(ethylidene)-6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-methoxypyran-4-one
PubChem CID170122750
Molecular FormulaC17H20O3
Molecular Weight272.34 g/mol
Exact Mass272.14
IUPAC Name(2E,3E)-2,3-di(ethylidene)-6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-methoxypyran-4-one
SMILESC=C/C(=C\C=C/C)c1oc(=C/C)/c(=C\C)c(=O)c1OC
InChIInChI=1S/C17H20O3/c1-6-10-11-12(7-2)16-17(19-5)15(18)13(8-3)14(9-4)20-16/h6-11H,2H2,1,3-5H3/b10-6-,12-11+,13-8+,14-9+
InChIKeyFNECCGZCKKWIDQ-MIRZAVKYSA-N
XLogP2.39
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,3E)-2,3-di(ethylidene)-6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-methoxypyran-4-one?
The IUPAC name of (2E,3E)-2,3-di(ethylidene)-6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-methoxypyran-4-one (CID 170122750) is (2E,3E)-2,3-di(ethylidene)-6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-methoxypyran-4-one.
What is the SMILES notation for (2E,3E)-2,3-di(ethylidene)-6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-methoxypyran-4-one?
The canonical SMILES for (2E,3E)-2,3-di(ethylidene)-6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-methoxypyran-4-one is C=C/C(=C\C=C/C)c1oc(=C/C)/c(=C\C)c(=O)c1OC.
What is the InChIKey of (2E,3E)-2,3-di(ethylidene)-6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-methoxypyran-4-one?
The InChIKey is FNECCGZCKKWIDQ-MIRZAVKYSA-N. The full InChI is InChI=1S/C17H20O3/c1-6-10-11-12(7-2)16-17(19-5)15(18)13(8-3)14(9-4)20-16/h6-11H,2H2,1,3-5H3/b10-6-,12-11+,13-8+,14-9+.
What are the key properties of (2E,3E)-2,3-di(ethylidene)-6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-methoxypyran-4-one?
(2E,3E)-2,3-di(ethylidene)-6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-methoxypyran-4-one has a molecular weight of 272.34 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3E)-2,3-di(ethylidene)-6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-methoxypyran-4-one is sourced from PubChem (CID 170122750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).