2-[(2E,4E)-hexa-2,4-dienylidene]cyclohexane-1,3-dione

C12H14O2 — CID 90666999

IUPAC2-[(2E,4E)-hexa-2,4-dienylidene]cyclohexane-1,3-dione
SMILESC/C=C/C=C/C=C1C(=O)CCCC1=O
InChIInChI=1S/C12H14O2/c1-2-3-4-5-7-10-11(13)8-6-9-12(10)14/h2-5,7H,6,8-9H2,1H3/b3-2+,5-4+
InChIKeyZDLXROAQAKVYGV-MQQKCMAXSA-N
MW190.24 g/mol
LogP2.37
Rot. Bonds2

About 2-[(2E,4E)-hexa-2,4-dienylidene]cyclohexane-1,3-dione

2-[(2E,4E)-hexa-2,4-dienylidene]cyclohexane-1,3-dione (PubChem CID 90666999) has the molecular formula C12H14O2 and a molecular weight of 190.24 g/mol. Its IUPAC name is 2-[(2E,4E)-hexa-2,4-dienylidene]cyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[(2E,4E)-hexa-2,4-dienylidene]cyclohexane-1,3-dione
PubChem CID90666999
Molecular FormulaC12H14O2
Molecular Weight190.24 g/mol
Exact Mass190.10
IUPAC Name2-[(2E,4E)-hexa-2,4-dienylidene]cyclohexane-1,3-dione
SMILESC/C=C/C=C/C=C1C(=O)CCCC1=O
InChIInChI=1S/C12H14O2/c1-2-3-4-5-7-10-11(13)8-6-9-12(10)14/h2-5,7H,6,8-9H2,1H3/b3-2+,5-4+
InChIKeyZDLXROAQAKVYGV-MQQKCMAXSA-N
XLogP2.37
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2E,4E)-hexa-2,4-dienylidene]cyclohexane-1,3-dione?
The IUPAC name of 2-[(2E,4E)-hexa-2,4-dienylidene]cyclohexane-1,3-dione (CID 90666999) is 2-[(2E,4E)-hexa-2,4-dienylidene]cyclohexane-1,3-dione.
What is the SMILES notation for 2-[(2E,4E)-hexa-2,4-dienylidene]cyclohexane-1,3-dione?
The canonical SMILES for 2-[(2E,4E)-hexa-2,4-dienylidene]cyclohexane-1,3-dione is C/C=C/C=C/C=C1C(=O)CCCC1=O.
What is the InChIKey of 2-[(2E,4E)-hexa-2,4-dienylidene]cyclohexane-1,3-dione?
The InChIKey is ZDLXROAQAKVYGV-MQQKCMAXSA-N. The full InChI is InChI=1S/C12H14O2/c1-2-3-4-5-7-10-11(13)8-6-9-12(10)14/h2-5,7H,6,8-9H2,1H3/b3-2+,5-4+.
What are the key properties of 2-[(2E,4E)-hexa-2,4-dienylidene]cyclohexane-1,3-dione?
2-[(2E,4E)-hexa-2,4-dienylidene]cyclohexane-1,3-dione has a molecular weight of 190.24 g/mol, XLogP of 2.37, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E,4E)-hexa-2,4-dienylidene]cyclohexane-1,3-dione is sourced from PubChem (CID 90666999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).