[(2Z)-2-benzylideneheptyl] acetate

C16H22O2 — CID 5371723

IUPAC[(2Z)-2-benzylideneheptyl] acetate
SMILESCCCCC/C(=C/c1ccccc1)COC(C)=O
InChIInChI=1S/C16H22O2/c1-3-4-6-11-16(13-18-14(2)17)12-15-9-7-5-8-10-15/h5,7-10,12H,3-4,6,11,13H2,1-2H3/b16-12-
InChIKeyCMJSVJIGLBDCME-VBKFSLOCSA-N
MW246.35 g/mol
LogP4.21
Rot. Bonds7

About [(2Z)-2-benzylideneheptyl] acetate

[(2Z)-2-benzylideneheptyl] acetate (PubChem CID 5371723) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is [(2Z)-2-benzylideneheptyl] acetate.

Molecular Properties

Compound Name[(2Z)-2-benzylideneheptyl] acetate
PubChem CID5371723
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Name[(2Z)-2-benzylideneheptyl] acetate
SMILESCCCCC/C(=C/c1ccccc1)COC(C)=O
InChIInChI=1S/C16H22O2/c1-3-4-6-11-16(13-18-14(2)17)12-15-9-7-5-8-10-15/h5,7-10,12H,3-4,6,11,13H2,1-2H3/b16-12-
InChIKeyCMJSVJIGLBDCME-VBKFSLOCSA-N
XLogP4.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(2Z)-2-benzylideneheptyl] 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-benzylideneheptyl butanoate
CID 3018207
[(2Z)-2-benzylideneheptyl] 3-methylbutanoate
CID 6435835
2-(methoxymethyl)dec-1-enylbenzene
CID 173133002
3-benzylideneoctanoate
CID 20981574
(2-methyl-3-phenylprop-2-enyl) acetate
CID 3085847
2-(chloromethyl)oct-1-enylbenzene
CID 69226716
2-(2-benzylideneheptoxy)-1-(4-methoxyphenyl)ethanone
CID 54046508
ethyl (Z)-2-(acetyloxymethyl)-3-phenylprop-2-enoate
CID 134918551
(2E)-2-benzylideneheptanoic acid
CID 14318164
(E)-2-methyl-1-phenylnon-1-en-3-one
CID 102243478
2-benzylideneicosanamide
CID 167436455
ethyl 2-benzylidenedecanoate
CID 70212022

Frequently Asked Questions

What is the IUPAC name of [(2Z)-2-benzylideneheptyl] acetate?
The IUPAC name of [(2Z)-2-benzylideneheptyl] acetate (CID 5371723) is [(2Z)-2-benzylideneheptyl] acetate.
What is the SMILES notation for [(2Z)-2-benzylideneheptyl] acetate?
The canonical SMILES for [(2Z)-2-benzylideneheptyl] acetate is CCCCC/C(=C/c1ccccc1)COC(C)=O.
What is the InChIKey of [(2Z)-2-benzylideneheptyl] acetate?
The InChIKey is CMJSVJIGLBDCME-VBKFSLOCSA-N. The full InChI is InChI=1S/C16H22O2/c1-3-4-6-11-16(13-18-14(2)17)12-15-9-7-5-8-10-15/h5,7-10,12H,3-4,6,11,13H2,1-2H3/b16-12-.
What are the key properties of [(2Z)-2-benzylideneheptyl] acetate?
[(2Z)-2-benzylideneheptyl] acetate has a molecular weight of 246.35 g/mol, XLogP of 4.21, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z)-2-benzylideneheptyl] acetate is sourced from PubChem (CID 5371723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).