2,5-dimethyl-4-prop-2-enoylocta-1,4,7-triene-3,6-dione

C13H14O3 — CID 57132284

IUPAC2,5-dimethyl-4-prop-2-enoylocta-1,4,7-triene-3,6-dione
SMILESC=CC(=O)C(C)=C(C(=O)C=C)C(=O)C(=C)C
InChIInChI=1S/C13H14O3/c1-6-10(14)9(5)12(11(15)7-2)13(16)8(3)4/h6-7H,1-3H2,4-5H3
InChIKeyRSKXLXTZWVURBZ-UHFFFAOYSA-N
MW218.25 g/mol
LogP1.96
Rot. Bonds6

About 2,5-dimethyl-4-prop-2-enoylocta-1,4,7-triene-3,6-dione

2,5-dimethyl-4-prop-2-enoylocta-1,4,7-triene-3,6-dione (PubChem CID 57132284) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is 2,5-dimethyl-4-prop-2-enoylocta-1,4,7-triene-3,6-dione.

Molecular Properties

Compound Name2,5-dimethyl-4-prop-2-enoylocta-1,4,7-triene-3,6-dione
PubChem CID57132284
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Name2,5-dimethyl-4-prop-2-enoylocta-1,4,7-triene-3,6-dione
SMILESC=CC(=O)C(C)=C(C(=O)C=C)C(=O)C(=C)C
InChIInChI=1S/C13H14O3/c1-6-10(14)9(5)12(11(15)7-2)13(16)8(3)4/h6-7H,1-3H2,4-5H3
InChIKeyRSKXLXTZWVURBZ-UHFFFAOYSA-N
XLogP1.96
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-4-prop-2-enoylocta-1,4,7-triene-3,6-dione?
The IUPAC name of 2,5-dimethyl-4-prop-2-enoylocta-1,4,7-triene-3,6-dione (CID 57132284) is 2,5-dimethyl-4-prop-2-enoylocta-1,4,7-triene-3,6-dione.
What is the SMILES notation for 2,5-dimethyl-4-prop-2-enoylocta-1,4,7-triene-3,6-dione?
The canonical SMILES for 2,5-dimethyl-4-prop-2-enoylocta-1,4,7-triene-3,6-dione is C=CC(=O)C(C)=C(C(=O)C=C)C(=O)C(=C)C.
What is the InChIKey of 2,5-dimethyl-4-prop-2-enoylocta-1,4,7-triene-3,6-dione?
The InChIKey is RSKXLXTZWVURBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3/c1-6-10(14)9(5)12(11(15)7-2)13(16)8(3)4/h6-7H,1-3H2,4-5H3.
What are the key properties of 2,5-dimethyl-4-prop-2-enoylocta-1,4,7-triene-3,6-dione?
2,5-dimethyl-4-prop-2-enoylocta-1,4,7-triene-3,6-dione has a molecular weight of 218.25 g/mol, XLogP of 1.96, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-4-prop-2-enoylocta-1,4,7-triene-3,6-dione is sourced from PubChem (CID 57132284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).