(E)-1-(2-methoxyphenyl)hept-1-en-3-one

C14H18O2 — CID 132991130

IUPAC(E)-1-(2-methoxyphenyl)hept-1-en-3-one
SMILESCCCCC(=O)/C=C/c1ccccc1OC
InChIInChI=1S/C14H18O2/c1-3-4-8-13(15)11-10-12-7-5-6-9-14(12)16-2/h5-7,9-11H,3-4,8H2,1-2H3/b11-10+
InChIKeyFLXVZCDEJYYSAN-ZHACJKMWSA-N
MW218.30 g/mol
LogP3.47
Rot. Bonds6

About (E)-1-(2-methoxyphenyl)hept-1-en-3-one

(E)-1-(2-methoxyphenyl)hept-1-en-3-one (PubChem CID 132991130) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is (E)-1-(2-methoxyphenyl)hept-1-en-3-one.

Molecular Properties

Compound Name(E)-1-(2-methoxyphenyl)hept-1-en-3-one
PubChem CID132991130
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name(E)-1-(2-methoxyphenyl)hept-1-en-3-one
SMILESCCCCC(=O)/C=C/c1ccccc1OC
InChIInChI=1S/C14H18O2/c1-3-4-8-13(15)11-10-12-7-5-6-9-14(12)16-2/h5-7,9-11H,3-4,8H2,1-2H3/b11-10+
InChIKeyFLXVZCDEJYYSAN-ZHACJKMWSA-N
XLogP3.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-1-(2-methoxyphenyl)hept-1-en-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2-methoxyphenyl)hept-1-en-3-one?
The IUPAC name of (E)-1-(2-methoxyphenyl)hept-1-en-3-one (CID 132991130) is (E)-1-(2-methoxyphenyl)hept-1-en-3-one.
What is the SMILES notation for (E)-1-(2-methoxyphenyl)hept-1-en-3-one?
The canonical SMILES for (E)-1-(2-methoxyphenyl)hept-1-en-3-one is CCCCC(=O)/C=C/c1ccccc1OC.
What is the InChIKey of (E)-1-(2-methoxyphenyl)hept-1-en-3-one?
The InChIKey is FLXVZCDEJYYSAN-ZHACJKMWSA-N. The full InChI is InChI=1S/C14H18O2/c1-3-4-8-13(15)11-10-12-7-5-6-9-14(12)16-2/h5-7,9-11H,3-4,8H2,1-2H3/b11-10+.
What are the key properties of (E)-1-(2-methoxyphenyl)hept-1-en-3-one?
(E)-1-(2-methoxyphenyl)hept-1-en-3-one has a molecular weight of 218.30 g/mol, XLogP of 3.47, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2-methoxyphenyl)hept-1-en-3-one is sourced from PubChem (CID 132991130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).