(E)-1-(3-methylphenyl)hept-1-en-3-one

C14H18O — CID 102346622

IUPAC(E)-1-(3-methylphenyl)hept-1-en-3-one
SMILESCCCCC(=O)/C=C/c1cccc(C)c1
InChIInChI=1S/C14H18O/c1-3-4-8-14(15)10-9-13-7-5-6-12(2)11-13/h5-7,9-11H,3-4,8H2,1-2H3/b10-9+
InChIKeyXQJJWKKRTUNWSJ-MDZDMXLPSA-N
MW202.30 g/mol
LogP3.77
Rot. Bonds5

About (E)-1-(3-methylphenyl)hept-1-en-3-one

(E)-1-(3-methylphenyl)hept-1-en-3-one (PubChem CID 102346622) has the molecular formula C14H18O and a molecular weight of 202.30 g/mol. Its IUPAC name is (E)-1-(3-methylphenyl)hept-1-en-3-one.

Molecular Properties

Compound Name(E)-1-(3-methylphenyl)hept-1-en-3-one
PubChem CID102346622
Molecular FormulaC14H18O
Molecular Weight202.30 g/mol
Exact Mass202.14
IUPAC Name(E)-1-(3-methylphenyl)hept-1-en-3-one
SMILESCCCCC(=O)/C=C/c1cccc(C)c1
InChIInChI=1S/C14H18O/c1-3-4-8-14(15)10-9-13-7-5-6-12(2)11-13/h5-7,9-11H,3-4,8H2,1-2H3/b10-9+
InChIKeyXQJJWKKRTUNWSJ-MDZDMXLPSA-N
XLogP3.77
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 ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(3-methylphenyl)hept-1-en-3-one?
The IUPAC name of (E)-1-(3-methylphenyl)hept-1-en-3-one (CID 102346622) is (E)-1-(3-methylphenyl)hept-1-en-3-one.
What is the SMILES notation for (E)-1-(3-methylphenyl)hept-1-en-3-one?
The canonical SMILES for (E)-1-(3-methylphenyl)hept-1-en-3-one is CCCCC(=O)/C=C/c1cccc(C)c1.
What is the InChIKey of (E)-1-(3-methylphenyl)hept-1-en-3-one?
The InChIKey is XQJJWKKRTUNWSJ-MDZDMXLPSA-N. The full InChI is InChI=1S/C14H18O/c1-3-4-8-14(15)10-9-13-7-5-6-12(2)11-13/h5-7,9-11H,3-4,8H2,1-2H3/b10-9+.
What are the key properties of (E)-1-(3-methylphenyl)hept-1-en-3-one?
(E)-1-(3-methylphenyl)hept-1-en-3-one has a molecular weight of 202.30 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3-methylphenyl)hept-1-en-3-one is sourced from PubChem (CID 102346622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).