4-ethenyl-2-methyl-4-prop-2-enoxyhepta-1,6-diene-3,5-dione

C13H16O3 — CID 140977739

IUPAC4-ethenyl-2-methyl-4-prop-2-enoxyhepta-1,6-diene-3,5-dione
SMILESC=CCOC(C=C)(C(=O)C=C)C(=O)C(=C)C
InChIInChI=1S/C13H16O3/c1-6-9-16-13(8-3,11(14)7-2)12(15)10(4)5/h6-8H,1-4,9H2,5H3
InChIKeyWTBLAXXRZYWKMB-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.01
Rot. Bonds8

About 4-ethenyl-2-methyl-4-prop-2-enoxyhepta-1,6-diene-3,5-dione

4-ethenyl-2-methyl-4-prop-2-enoxyhepta-1,6-diene-3,5-dione (PubChem CID 140977739) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is 4-ethenyl-2-methyl-4-prop-2-enoxyhepta-1,6-diene-3,5-dione.

Molecular Properties

Compound Name4-ethenyl-2-methyl-4-prop-2-enoxyhepta-1,6-diene-3,5-dione
PubChem CID140977739
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name4-ethenyl-2-methyl-4-prop-2-enoxyhepta-1,6-diene-3,5-dione
SMILESC=CCOC(C=C)(C(=O)C=C)C(=O)C(=C)C
InChIInChI=1S/C13H16O3/c1-6-9-16-13(8-3,11(14)7-2)12(15)10(4)5/h6-8H,1-4,9H2,5H3
InChIKeyWTBLAXXRZYWKMB-UHFFFAOYSA-N
XLogP2.01
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethenyl-2-methyl-4-prop-2-enoxyhepta-1,6-diene-3,5-dione?
The IUPAC name of 4-ethenyl-2-methyl-4-prop-2-enoxyhepta-1,6-diene-3,5-dione (CID 140977739) is 4-ethenyl-2-methyl-4-prop-2-enoxyhepta-1,6-diene-3,5-dione.
What is the SMILES notation for 4-ethenyl-2-methyl-4-prop-2-enoxyhepta-1,6-diene-3,5-dione?
The canonical SMILES for 4-ethenyl-2-methyl-4-prop-2-enoxyhepta-1,6-diene-3,5-dione is C=CCOC(C=C)(C(=O)C=C)C(=O)C(=C)C.
What is the InChIKey of 4-ethenyl-2-methyl-4-prop-2-enoxyhepta-1,6-diene-3,5-dione?
The InChIKey is WTBLAXXRZYWKMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-6-9-16-13(8-3,11(14)7-2)12(15)10(4)5/h6-8H,1-4,9H2,5H3.
What are the key properties of 4-ethenyl-2-methyl-4-prop-2-enoxyhepta-1,6-diene-3,5-dione?
4-ethenyl-2-methyl-4-prop-2-enoxyhepta-1,6-diene-3,5-dione has a molecular weight of 220.27 g/mol, XLogP of 2.01, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethenyl-2-methyl-4-prop-2-enoxyhepta-1,6-diene-3,5-dione is sourced from PubChem (CID 140977739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).