(3E,5E,7E)-3-methyl-8-phenylocta-3,5,7-trien-2-one

C15H16O — CID 6439196

IUPAC(3E,5E,7E)-3-methyl-8-phenylocta-3,5,7-trien-2-one
SMILESCC(=O)/C(C)=C/C=C/C=C/c1ccccc1
InChIInChI=1S/C15H16O/c1-13(14(2)16)9-5-3-6-10-15-11-7-4-8-12-15/h3-12H,1-2H3/b5-3+,10-6+,13-9+
InChIKeyDLEPTASFXXJVDU-XVZDYSDNSA-N
MW212.29 g/mol
LogP3.79
Rot. Bonds4

About (3E,5E,7E)-3-methyl-8-phenylocta-3,5,7-trien-2-one

(3E,5E,7E)-3-methyl-8-phenylocta-3,5,7-trien-2-one (PubChem CID 6439196) has the molecular formula C15H16O and a molecular weight of 212.29 g/mol. Its IUPAC name is (3E,5E,7E)-3-methyl-8-phenylocta-3,5,7-trien-2-one.

Molecular Properties

Compound Name(3E,5E,7E)-3-methyl-8-phenylocta-3,5,7-trien-2-one
PubChem CID6439196
Molecular FormulaC15H16O
Molecular Weight212.29 g/mol
Exact Mass212.12
IUPAC Name(3E,5E,7E)-3-methyl-8-phenylocta-3,5,7-trien-2-one
SMILESCC(=O)/C(C)=C/C=C/C=C/c1ccccc1
InChIInChI=1S/C15H16O/c1-13(14(2)16)9-5-3-6-10-15-11-7-4-8-12-15/h3-12H,1-2H3/b5-3+,10-6+,13-9+
InChIKeyDLEPTASFXXJVDU-XVZDYSDNSA-N
XLogP3.79
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E,5E,7E)-3-methyl-8-phenylocta-3,5,7-trien-2-one?
The IUPAC name of (3E,5E,7E)-3-methyl-8-phenylocta-3,5,7-trien-2-one (CID 6439196) is (3E,5E,7E)-3-methyl-8-phenylocta-3,5,7-trien-2-one.
What is the SMILES notation for (3E,5E,7E)-3-methyl-8-phenylocta-3,5,7-trien-2-one?
The canonical SMILES for (3E,5E,7E)-3-methyl-8-phenylocta-3,5,7-trien-2-one is CC(=O)/C(C)=C/C=C/C=C/c1ccccc1.
What is the InChIKey of (3E,5E,7E)-3-methyl-8-phenylocta-3,5,7-trien-2-one?
The InChIKey is DLEPTASFXXJVDU-XVZDYSDNSA-N. The full InChI is InChI=1S/C15H16O/c1-13(14(2)16)9-5-3-6-10-15-11-7-4-8-12-15/h3-12H,1-2H3/b5-3+,10-6+,13-9+.
What are the key properties of (3E,5E,7E)-3-methyl-8-phenylocta-3,5,7-trien-2-one?
(3E,5E,7E)-3-methyl-8-phenylocta-3,5,7-trien-2-one has a molecular weight of 212.29 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E,7E)-3-methyl-8-phenylocta-3,5,7-trien-2-one is sourced from PubChem (CID 6439196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).