(5E,6E)-2-[(1Z)-buta-1,3-dienyl]-3-ethenyl-5,6-di(ethylidene)cyclohex-2-ene-1,4-dione

C16H16O2 — CID 131990748

IUPAC(5E,6E)-2-[(1Z)-buta-1,3-dienyl]-3-ethenyl-5,6-di(ethylidene)cyclohex-2-ene-1,4-dione
SMILESC=C/C=C\C1=C(C=C)C(=O)C(=C/C)/C(=C\C)C1=O
InChIInChI=1S/C16H16O2/c1-5-9-10-14-13(8-4)15(17)11(6-2)12(7-3)16(14)18/h5-10H,1,4H2,2-3H3/b10-9-,11-6+,12-7+
InChIKeyHFFKUZCYIMOKEL-OMYMUDTISA-N
MW240.30 g/mol
LogP3.26
Rot. Bonds3

About (5E,6E)-2-[(1Z)-buta-1,3-dienyl]-3-ethenyl-5,6-di(ethylidene)cyclohex-2-ene-1,4-dione

(5E,6E)-2-[(1Z)-buta-1,3-dienyl]-3-ethenyl-5,6-di(ethylidene)cyclohex-2-ene-1,4-dione (PubChem CID 131990748) has the molecular formula C16H16O2 and a molecular weight of 240.30 g/mol. Its IUPAC name is (5E,6E)-2-[(1Z)-buta-1,3-dienyl]-3-ethenyl-5,6-di(ethylidene)cyclohex-2-ene-1,4-dione.

Molecular Properties

Compound Name(5E,6E)-2-[(1Z)-buta-1,3-dienyl]-3-ethenyl-5,6-di(ethylidene)cyclohex-2-ene-1,4-dione
PubChem CID131990748
Molecular FormulaC16H16O2
Molecular Weight240.30 g/mol
Exact Mass240.12
IUPAC Name(5E,6E)-2-[(1Z)-buta-1,3-dienyl]-3-ethenyl-5,6-di(ethylidene)cyclohex-2-ene-1,4-dione
SMILESC=C/C=C\C1=C(C=C)C(=O)C(=C/C)/C(=C\C)C1=O
InChIInChI=1S/C16H16O2/c1-5-9-10-14-13(8-4)15(17)11(6-2)12(7-3)16(14)18/h5-10H,1,4H2,2-3H3/b10-9-,11-6+,12-7+
InChIKeyHFFKUZCYIMOKEL-OMYMUDTISA-N
XLogP3.26
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 (5E,6E)-2-[(1Z)-buta-1,3-dienyl]-3-ethenyl-5,6-di(ethylidene)cyclohex-2-ene-1,4-dione?
The IUPAC name of (5E,6E)-2-[(1Z)-buta-1,3-dienyl]-3-ethenyl-5,6-di(ethylidene)cyclohex-2-ene-1,4-dione (CID 131990748) is (5E,6E)-2-[(1Z)-buta-1,3-dienyl]-3-ethenyl-5,6-di(ethylidene)cyclohex-2-ene-1,4-dione.
What is the SMILES notation for (5E,6E)-2-[(1Z)-buta-1,3-dienyl]-3-ethenyl-5,6-di(ethylidene)cyclohex-2-ene-1,4-dione?
The canonical SMILES for (5E,6E)-2-[(1Z)-buta-1,3-dienyl]-3-ethenyl-5,6-di(ethylidene)cyclohex-2-ene-1,4-dione is C=C/C=C\C1=C(C=C)C(=O)C(=C/C)/C(=C\C)C1=O.
What is the InChIKey of (5E,6E)-2-[(1Z)-buta-1,3-dienyl]-3-ethenyl-5,6-di(ethylidene)cyclohex-2-ene-1,4-dione?
The InChIKey is HFFKUZCYIMOKEL-OMYMUDTISA-N. The full InChI is InChI=1S/C16H16O2/c1-5-9-10-14-13(8-4)15(17)11(6-2)12(7-3)16(14)18/h5-10H,1,4H2,2-3H3/b10-9-,11-6+,12-7+.
What are the key properties of (5E,6E)-2-[(1Z)-buta-1,3-dienyl]-3-ethenyl-5,6-di(ethylidene)cyclohex-2-ene-1,4-dione?
(5E,6E)-2-[(1Z)-buta-1,3-dienyl]-3-ethenyl-5,6-di(ethylidene)cyclohex-2-ene-1,4-dione has a molecular weight of 240.30 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5E,6E)-2-[(1Z)-buta-1,3-dienyl]-3-ethenyl-5,6-di(ethylidene)cyclohex-2-ene-1,4-dione is sourced from PubChem (CID 131990748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).