(E)-2-methyl-1-phenylhept-3-en-1-one

C14H18O — CID 102481541

IUPAC(E)-2-methyl-1-phenylhept-3-en-1-one
SMILESCCC/C=C/C(C)C(=O)c1ccccc1
InChIInChI=1S/C14H18O/c1-3-4-6-9-12(2)14(15)13-10-7-5-8-11-13/h5-12H,3-4H2,1-2H3/b9-6+
InChIKeyOLYUJDXAKYNJNJ-RMKNXTFCSA-N
MW202.30 g/mol
LogP3.86
Rot. Bonds5

About (E)-2-methyl-1-phenylhept-3-en-1-one

(E)-2-methyl-1-phenylhept-3-en-1-one (PubChem CID 102481541) has the molecular formula C14H18O and a molecular weight of 202.30 g/mol. Its IUPAC name is (E)-2-methyl-1-phenylhept-3-en-1-one.

Molecular Properties

Compound Name(E)-2-methyl-1-phenylhept-3-en-1-one
PubChem CID102481541
Molecular FormulaC14H18O
Molecular Weight202.30 g/mol
Exact Mass202.14
IUPAC Name(E)-2-methyl-1-phenylhept-3-en-1-one
SMILESCCC/C=C/C(C)C(=O)c1ccccc1
InChIInChI=1S/C14H18O/c1-3-4-6-9-12(2)14(15)13-10-7-5-8-11-13/h5-12H,3-4H2,1-2H3/b9-6+
InChIKeyOLYUJDXAKYNJNJ-RMKNXTFCSA-N
XLogP3.86
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.30
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-methyl-1-phenylhept-3-en-1-one?
The IUPAC name of (E)-2-methyl-1-phenylhept-3-en-1-one (CID 102481541) is (E)-2-methyl-1-phenylhept-3-en-1-one.
What is the SMILES notation for (E)-2-methyl-1-phenylhept-3-en-1-one?
The canonical SMILES for (E)-2-methyl-1-phenylhept-3-en-1-one is CCC/C=C/C(C)C(=O)c1ccccc1.
What is the InChIKey of (E)-2-methyl-1-phenylhept-3-en-1-one?
The InChIKey is OLYUJDXAKYNJNJ-RMKNXTFCSA-N. The full InChI is InChI=1S/C14H18O/c1-3-4-6-9-12(2)14(15)13-10-7-5-8-11-13/h5-12H,3-4H2,1-2H3/b9-6+.
What are the key properties of (E)-2-methyl-1-phenylhept-3-en-1-one?
(E)-2-methyl-1-phenylhept-3-en-1-one has a molecular weight of 202.30 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methyl-1-phenylhept-3-en-1-one is sourced from PubChem (CID 102481541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).