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

C16H18O2 — CID 126576109

IUPAC(2E,3E)-2,3-di(ethylidene)-6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pyran-4-one
SMILESC=C/C=C(\C=C/C)c1cc(=O)c(=C/C)/c(=C\C)o1
InChIInChI=1S/C16H18O2/c1-5-9-12(10-6-2)16-11-14(17)13(7-3)15(8-4)18-16/h5-11H,1H2,2-4H3/b10-6-,12-9+,13-7-,15-8+
InChIKeyNABLFWWLPBBKMH-HOBFJBDHSA-N
MW242.32 g/mol
LogP2.39
Rot. Bonds3

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

(2E,3E)-2,3-di(ethylidene)-6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pyran-4-one (PubChem CID 126576109) has the molecular formula C16H18O2 and a molecular weight of 242.32 g/mol. Its IUPAC name is (2E,3E)-2,3-di(ethylidene)-6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pyran-4-one.

Molecular Properties

Compound Name(2E,3E)-2,3-di(ethylidene)-6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pyran-4-one
PubChem CID126576109
Molecular FormulaC16H18O2
Molecular Weight242.32 g/mol
Exact Mass242.13
IUPAC Name(2E,3E)-2,3-di(ethylidene)-6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pyran-4-one
SMILESC=C/C=C(\C=C/C)c1cc(=O)c(=C/C)/c(=C\C)o1
InChIInChI=1S/C16H18O2/c1-5-9-12(10-6-2)16-11-14(17)13(7-3)15(8-4)18-16/h5-11H,1H2,2-4H3/b10-6-,12-9+,13-7-,15-8+
InChIKeyNABLFWWLPBBKMH-HOBFJBDHSA-N
XLogP2.39
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-4-yl]pyran-4-one?
The IUPAC name of (2E,3E)-2,3-di(ethylidene)-6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pyran-4-one (CID 126576109) is (2E,3E)-2,3-di(ethylidene)-6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pyran-4-one.
What is the SMILES notation for (2E,3E)-2,3-di(ethylidene)-6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pyran-4-one?
The canonical SMILES for (2E,3E)-2,3-di(ethylidene)-6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pyran-4-one is C=C/C=C(\C=C/C)c1cc(=O)c(=C/C)/c(=C\C)o1.
What is the InChIKey of (2E,3E)-2,3-di(ethylidene)-6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pyran-4-one?
The InChIKey is NABLFWWLPBBKMH-HOBFJBDHSA-N. The full InChI is InChI=1S/C16H18O2/c1-5-9-12(10-6-2)16-11-14(17)13(7-3)15(8-4)18-16/h5-11H,1H2,2-4H3/b10-6-,12-9+,13-7-,15-8+.
What are the key properties of (2E,3E)-2,3-di(ethylidene)-6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pyran-4-one?
(2E,3E)-2,3-di(ethylidene)-6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pyran-4-one has a molecular weight of 242.32 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 2 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-4-yl]pyran-4-one is sourced from PubChem (CID 126576109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).