(E)-1-(2,4-dihydroxyphenyl)-3-ethenyl-4-methyloct-3-en-1-one

C17H22O3 — CID 144809326

IUPAC(E)-1-(2,4-dihydroxyphenyl)-3-ethenyl-4-methyloct-3-en-1-one
SMILESC=C/C(CC(=O)c1ccc(O)cc1O)=C(\C)CCCC
InChIInChI=1S/C17H22O3/c1-4-6-7-12(3)13(5-2)10-16(19)15-9-8-14(18)11-17(15)20/h5,8-9,11,18,20H,2,4,6-7,10H2,1,3H3/b13-12-
InChIKeyPYYKGSSOTZVYHJ-SEYXRHQNSA-N
MW274.36 g/mol
LogP4.36
Rot. Bonds7

About (E)-1-(2,4-dihydroxyphenyl)-3-ethenyl-4-methyloct-3-en-1-one

(E)-1-(2,4-dihydroxyphenyl)-3-ethenyl-4-methyloct-3-en-1-one (PubChem CID 144809326) has the molecular formula C17H22O3 and a molecular weight of 274.36 g/mol. Its IUPAC name is (E)-1-(2,4-dihydroxyphenyl)-3-ethenyl-4-methyloct-3-en-1-one.

Molecular Properties

Compound Name(E)-1-(2,4-dihydroxyphenyl)-3-ethenyl-4-methyloct-3-en-1-one
PubChem CID144809326
Molecular FormulaC17H22O3
Molecular Weight274.36 g/mol
Exact Mass274.16
IUPAC Name(E)-1-(2,4-dihydroxyphenyl)-3-ethenyl-4-methyloct-3-en-1-one
SMILESC=C/C(CC(=O)c1ccc(O)cc1O)=C(\C)CCCC
InChIInChI=1S/C17H22O3/c1-4-6-7-12(3)13(5-2)10-16(19)15-9-8-14(18)11-17(15)20/h5,8-9,11,18,20H,2,4,6-7,10H2,1,3H3/b13-12-
InChIKeyPYYKGSSOTZVYHJ-SEYXRHQNSA-N
XLogP4.36
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(2,4-dihydroxyphenyl)-3-ethenyl-4-methyloct-3-en-1-one?
The IUPAC name of (E)-1-(2,4-dihydroxyphenyl)-3-ethenyl-4-methyloct-3-en-1-one (CID 144809326) is (E)-1-(2,4-dihydroxyphenyl)-3-ethenyl-4-methyloct-3-en-1-one.
What is the SMILES notation for (E)-1-(2,4-dihydroxyphenyl)-3-ethenyl-4-methyloct-3-en-1-one?
The canonical SMILES for (E)-1-(2,4-dihydroxyphenyl)-3-ethenyl-4-methyloct-3-en-1-one is C=C/C(CC(=O)c1ccc(O)cc1O)=C(\C)CCCC.
What is the InChIKey of (E)-1-(2,4-dihydroxyphenyl)-3-ethenyl-4-methyloct-3-en-1-one?
The InChIKey is PYYKGSSOTZVYHJ-SEYXRHQNSA-N. The full InChI is InChI=1S/C17H22O3/c1-4-6-7-12(3)13(5-2)10-16(19)15-9-8-14(18)11-17(15)20/h5,8-9,11,18,20H,2,4,6-7,10H2,1,3H3/b13-12-.
What are the key properties of (E)-1-(2,4-dihydroxyphenyl)-3-ethenyl-4-methyloct-3-en-1-one?
(E)-1-(2,4-dihydroxyphenyl)-3-ethenyl-4-methyloct-3-en-1-one has a molecular weight of 274.36 g/mol, XLogP of 4.36, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2,4-dihydroxyphenyl)-3-ethenyl-4-methyloct-3-en-1-one is sourced from PubChem (CID 144809326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).