3-[(E)-6-phenylhex-3-en-2-yl]pentane-2,4-dione

C17H22O2 — CID 122393603

IUPAC3-[(E)-6-phenylhex-3-en-2-yl]pentane-2,4-dione
SMILESCC(=O)C(C(C)=O)C(C)/C=C/CCc1ccccc1
InChIInChI=1S/C17H22O2/c1-13(17(14(2)18)15(3)19)9-7-8-12-16-10-5-4-6-11-16/h4-7,9-11,13,17H,8,12H2,1-3H3/b9-7+
InChIKeyOUPBNJYFQVHARF-VQHVLOKHSA-N
MW258.36 g/mol
LogP3.61
Rot. Bonds7

About 3-[(E)-6-phenylhex-3-en-2-yl]pentane-2,4-dione

3-[(E)-6-phenylhex-3-en-2-yl]pentane-2,4-dione (PubChem CID 122393603) has the molecular formula C17H22O2 and a molecular weight of 258.36 g/mol. Its IUPAC name is 3-[(E)-6-phenylhex-3-en-2-yl]pentane-2,4-dione.

Molecular Properties

Compound Name3-[(E)-6-phenylhex-3-en-2-yl]pentane-2,4-dione
PubChem CID122393603
Molecular FormulaC17H22O2
Molecular Weight258.36 g/mol
Exact Mass258.16
IUPAC Name3-[(E)-6-phenylhex-3-en-2-yl]pentane-2,4-dione
SMILESCC(=O)C(C(C)=O)C(C)/C=C/CCc1ccccc1
InChIInChI=1S/C17H22O2/c1-13(17(14(2)18)15(3)19)9-7-8-12-16-10-5-4-6-11-16/h4-7,9-11,13,17H,8,12H2,1-3H3/b9-7+
InChIKeyOUPBNJYFQVHARF-VQHVLOKHSA-N
XLogP3.61
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-6-phenylhex-3-en-2-yl]pentane-2,4-dione?
The IUPAC name of 3-[(E)-6-phenylhex-3-en-2-yl]pentane-2,4-dione (CID 122393603) is 3-[(E)-6-phenylhex-3-en-2-yl]pentane-2,4-dione.
What is the SMILES notation for 3-[(E)-6-phenylhex-3-en-2-yl]pentane-2,4-dione?
The canonical SMILES for 3-[(E)-6-phenylhex-3-en-2-yl]pentane-2,4-dione is CC(=O)C(C(C)=O)C(C)/C=C/CCc1ccccc1.
What is the InChIKey of 3-[(E)-6-phenylhex-3-en-2-yl]pentane-2,4-dione?
The InChIKey is OUPBNJYFQVHARF-VQHVLOKHSA-N. The full InChI is InChI=1S/C17H22O2/c1-13(17(14(2)18)15(3)19)9-7-8-12-16-10-5-4-6-11-16/h4-7,9-11,13,17H,8,12H2,1-3H3/b9-7+.
What are the key properties of 3-[(E)-6-phenylhex-3-en-2-yl]pentane-2,4-dione?
3-[(E)-6-phenylhex-3-en-2-yl]pentane-2,4-dione has a molecular weight of 258.36 g/mol, XLogP of 3.61, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-6-phenylhex-3-en-2-yl]pentane-2,4-dione is sourced from PubChem (CID 122393603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).