[(E)-5-methylidene-7-phenylhept-6-enyl] acetate

C16H20O2 — CID 102460248

IUPAC[(E)-5-methylidene-7-phenylhept-6-enyl] acetate
SMILESC=C(/C=C/c1ccccc1)CCCCOC(C)=O
InChIInChI=1S/C16H20O2/c1-14(8-6-7-13-18-15(2)17)11-12-16-9-4-3-5-10-16/h3-5,9-12H,1,6-8,13H2,2H3/b12-11+
InChIKeyDMXGLZNLDCZQCS-VAWYXSNFSA-N
MW244.33 g/mol
LogP3.99
Rot. Bonds7

About [(E)-5-methylidene-7-phenylhept-6-enyl] acetate

[(E)-5-methylidene-7-phenylhept-6-enyl] acetate (PubChem CID 102460248) has the molecular formula C16H20O2 and a molecular weight of 244.33 g/mol. Its IUPAC name is [(E)-5-methylidene-7-phenylhept-6-enyl] acetate.

Molecular Properties

Compound Name[(E)-5-methylidene-7-phenylhept-6-enyl] acetate
PubChem CID102460248
Molecular FormulaC16H20O2
Molecular Weight244.33 g/mol
Exact Mass244.15
IUPAC Name[(E)-5-methylidene-7-phenylhept-6-enyl] acetate
SMILESC=C(/C=C/c1ccccc1)CCCCOC(C)=O
InChIInChI=1S/C16H20O2/c1-14(8-6-7-13-18-15(2)17)11-12-16-9-4-3-5-10-16/h3-5,9-12H,1,6-8,13H2,2H3/b12-11+
InChIKeyDMXGLZNLDCZQCS-VAWYXSNFSA-N
XLogP3.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(E)-5-methylidene-7-phenylhept-6-enyl] acetate with MolForge

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

Launch Full Analysis

Related Compounds

2-acetyloxyethyl 3-phenylprop-2-enoate
CID 137478335
[(E)-6-methylidene-9-oxo-9-phenylnon-4-enyl] acetate
CID 15853368
ethyl acetate;(Z)-3-phenylprop-2-enoic acid
CID 174849368
(6-anilino-6-oxohexyl) acetate
CID 154158064
ethyl acetate;ethyl (E)-3-phenylprop-2-enoate
CID 163289975
ethyl acetate;stilbene
CID 159556390
2-methylidene-4-(3-phenylprop-2-enoyloxy)butanoic acid
CID 57040443
4-bromobutyl 3-phenylprop-2-enoate
CID 72801384
5-hydroxypentyl 3-phenylprop-2-enoate
CID 71335867
3-prop-2-enoyloxypropyl 3-phenylprop-2-enoate
CID 70566588
4-(dimethylamino)butyl (E)-3-phenylprop-2-enoate
CID 21249779
4-(dimethylamino)butyl 3-phenylprop-2-enoate
CID 70229404

Frequently Asked Questions

What is the IUPAC name of [(E)-5-methylidene-7-phenylhept-6-enyl] acetate?
The IUPAC name of [(E)-5-methylidene-7-phenylhept-6-enyl] acetate (CID 102460248) is [(E)-5-methylidene-7-phenylhept-6-enyl] acetate.
What is the SMILES notation for [(E)-5-methylidene-7-phenylhept-6-enyl] acetate?
The canonical SMILES for [(E)-5-methylidene-7-phenylhept-6-enyl] acetate is C=C(/C=C/c1ccccc1)CCCCOC(C)=O.
What is the InChIKey of [(E)-5-methylidene-7-phenylhept-6-enyl] acetate?
The InChIKey is DMXGLZNLDCZQCS-VAWYXSNFSA-N. The full InChI is InChI=1S/C16H20O2/c1-14(8-6-7-13-18-15(2)17)11-12-16-9-4-3-5-10-16/h3-5,9-12H,1,6-8,13H2,2H3/b12-11+.
What are the key properties of [(E)-5-methylidene-7-phenylhept-6-enyl] acetate?
[(E)-5-methylidene-7-phenylhept-6-enyl] acetate has a molecular weight of 244.33 g/mol, XLogP of 3.99, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-5-methylidene-7-phenylhept-6-enyl] acetate is sourced from PubChem (CID 102460248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).