6-ethenyl-4-ethyl-5-methyl-6-prop-2-enylnona-1,4,8-triene-3,7-dione

C17H22O2 — CID 140994722

IUPAC6-ethenyl-4-ethyl-5-methyl-6-prop-2-enylnona-1,4,8-triene-3,7-dione
SMILESC=CCC(C=C)(C(=O)C=C)C(C)=C(CC)C(=O)C=C
InChIInChI=1S/C17H22O2/c1-7-12-17(11-5,16(19)10-4)13(6)14(8-2)15(18)9-3/h7,9-11H,1,3-5,8,12H2,2,6H3
InChIKeyDKCATDGAOWLRCM-UHFFFAOYSA-N
MW258.36 g/mol
LogP3.97
Rot. Bonds9

About 6-ethenyl-4-ethyl-5-methyl-6-prop-2-enylnona-1,4,8-triene-3,7-dione

6-ethenyl-4-ethyl-5-methyl-6-prop-2-enylnona-1,4,8-triene-3,7-dione (PubChem CID 140994722) has the molecular formula C17H22O2 and a molecular weight of 258.36 g/mol. Its IUPAC name is 6-ethenyl-4-ethyl-5-methyl-6-prop-2-enylnona-1,4,8-triene-3,7-dione.

Molecular Properties

Compound Name6-ethenyl-4-ethyl-5-methyl-6-prop-2-enylnona-1,4,8-triene-3,7-dione
PubChem CID140994722
Molecular FormulaC17H22O2
Molecular Weight258.36 g/mol
Exact Mass258.16
IUPAC Name6-ethenyl-4-ethyl-5-methyl-6-prop-2-enylnona-1,4,8-triene-3,7-dione
SMILESC=CCC(C=C)(C(=O)C=C)C(C)=C(CC)C(=O)C=C
InChIInChI=1S/C17H22O2/c1-7-12-17(11-5,16(19)10-4)13(6)14(8-2)15(18)9-3/h7,9-11H,1,3-5,8,12H2,2,6H3
InChIKeyDKCATDGAOWLRCM-UHFFFAOYSA-N
XLogP3.97
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 6-ethenyl-4-ethyl-5-methyl-6-prop-2-enylnona-1,4,8-triene-3,7-dione?
The IUPAC name of 6-ethenyl-4-ethyl-5-methyl-6-prop-2-enylnona-1,4,8-triene-3,7-dione (CID 140994722) is 6-ethenyl-4-ethyl-5-methyl-6-prop-2-enylnona-1,4,8-triene-3,7-dione.
What is the SMILES notation for 6-ethenyl-4-ethyl-5-methyl-6-prop-2-enylnona-1,4,8-triene-3,7-dione?
The canonical SMILES for 6-ethenyl-4-ethyl-5-methyl-6-prop-2-enylnona-1,4,8-triene-3,7-dione is C=CCC(C=C)(C(=O)C=C)C(C)=C(CC)C(=O)C=C.
What is the InChIKey of 6-ethenyl-4-ethyl-5-methyl-6-prop-2-enylnona-1,4,8-triene-3,7-dione?
The InChIKey is DKCATDGAOWLRCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O2/c1-7-12-17(11-5,16(19)10-4)13(6)14(8-2)15(18)9-3/h7,9-11H,1,3-5,8,12H2,2,6H3.
What are the key properties of 6-ethenyl-4-ethyl-5-methyl-6-prop-2-enylnona-1,4,8-triene-3,7-dione?
6-ethenyl-4-ethyl-5-methyl-6-prop-2-enylnona-1,4,8-triene-3,7-dione has a molecular weight of 258.36 g/mol, XLogP of 3.97, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethenyl-4-ethyl-5-methyl-6-prop-2-enylnona-1,4,8-triene-3,7-dione is sourced from PubChem (CID 140994722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).