(E)-3-benzyl-6,8-dihydroxyoct-2-en-4-one

C15H20O3 — CID 25194995

IUPAC(E)-3-benzyl-6,8-dihydroxyoct-2-en-4-one
SMILESC/C=C(\Cc1ccccc1)C(=O)CC(O)CCO
InChIInChI=1S/C15H20O3/c1-2-13(10-12-6-4-3-5-7-12)15(18)11-14(17)8-9-16/h2-7,14,16-17H,8-11H2,1H3/b13-2+
InChIKeyJXOYQZRHFDTMMM-XNJYKOPJSA-N
MW248.32 g/mol
LogP1.88
Rot. Bonds7

About (E)-3-benzyl-6,8-dihydroxyoct-2-en-4-one

(E)-3-benzyl-6,8-dihydroxyoct-2-en-4-one (PubChem CID 25194995) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is (E)-3-benzyl-6,8-dihydroxyoct-2-en-4-one.

Molecular Properties

Compound Name(E)-3-benzyl-6,8-dihydroxyoct-2-en-4-one
PubChem CID25194995
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name(E)-3-benzyl-6,8-dihydroxyoct-2-en-4-one
SMILESC/C=C(\Cc1ccccc1)C(=O)CC(O)CCO
InChIInChI=1S/C15H20O3/c1-2-13(10-12-6-4-3-5-7-12)15(18)11-14(17)8-9-16/h2-7,14,16-17H,8-11H2,1H3/b13-2+
InChIKeyJXOYQZRHFDTMMM-XNJYKOPJSA-N
XLogP1.88
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Stk329392
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Frequently Asked Questions

What is the IUPAC name of (E)-3-benzyl-6,8-dihydroxyoct-2-en-4-one?
The IUPAC name of (E)-3-benzyl-6,8-dihydroxyoct-2-en-4-one (CID 25194995) is (E)-3-benzyl-6,8-dihydroxyoct-2-en-4-one.
What is the SMILES notation for (E)-3-benzyl-6,8-dihydroxyoct-2-en-4-one?
The canonical SMILES for (E)-3-benzyl-6,8-dihydroxyoct-2-en-4-one is C/C=C(\Cc1ccccc1)C(=O)CC(O)CCO.
What is the InChIKey of (E)-3-benzyl-6,8-dihydroxyoct-2-en-4-one?
The InChIKey is JXOYQZRHFDTMMM-XNJYKOPJSA-N. The full InChI is InChI=1S/C15H20O3/c1-2-13(10-12-6-4-3-5-7-12)15(18)11-14(17)8-9-16/h2-7,14,16-17H,8-11H2,1H3/b13-2+.
What are the key properties of (E)-3-benzyl-6,8-dihydroxyoct-2-en-4-one?
(E)-3-benzyl-6,8-dihydroxyoct-2-en-4-one has a molecular weight of 248.32 g/mol, XLogP of 1.88, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-benzyl-6,8-dihydroxyoct-2-en-4-one is sourced from PubChem (CID 25194995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).