methyl (E)-2-benzyloct-2-enoate

C16H22O2 — CID 11010254

IUPACmethyl (E)-2-benzyloct-2-enoate
SMILESCCCCC/C=C(\Cc1ccccc1)C(=O)OC
InChIInChI=1S/C16H22O2/c1-3-4-5-9-12-15(16(17)18-2)13-14-10-7-6-8-11-14/h6-8,10-12H,3-5,9,13H2,1-2H3/b15-12+
InChIKeyVBQVHZFFMKPIDI-NTCAYCPXSA-N
MW246.35 g/mol
LogP3.91
Rot. Bonds7

About methyl (E)-2-benzyloct-2-enoate

methyl (E)-2-benzyloct-2-enoate (PubChem CID 11010254) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is methyl (E)-2-benzyloct-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-benzyloct-2-enoate
PubChem CID11010254
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Namemethyl (E)-2-benzyloct-2-enoate
SMILESCCCCC/C=C(\Cc1ccccc1)C(=O)OC
InChIInChI=1S/C16H22O2/c1-3-4-5-9-12-15(16(17)18-2)13-14-10-7-6-8-11-14/h6-8,10-12H,3-5,9,13H2,1-2H3/b15-12+
InChIKeyVBQVHZFFMKPIDI-NTCAYCPXSA-N
XLogP3.91
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 ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methyl (E)-2-benzyloct-2-enoate 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

dimethyl (E)-2-benzyloct-2-enedioate
CID 134955022
methyl (E)-2-phenyloct-2-enoate
CID 13480316
methyl (Z)-2-phenyloct-2-enoate
CID 13480315
3-benzyl-4-methoxy-4-oxobut-2-enoic acid
CID 54199349
methyl (E)-2-methyl-7-phenylhept-2-enoate
CID 10911424
methyl (Z)-2-(bromomethyl)dec-2-enoate
CID 102422936
methyl (E)-2-(bromomethyl)dec-2-enoate
CID 121008689
methyl (E)-2-ethyldec-2-enoate
CID 25232141
(E)-2-benzyloct-2-enal
CID 23267291
benzyl 2-methyloct-2-enoate
CID 154247203
methyl (E)-2-[benzyl(dimethyl)silyl]hept-2-enoate
CID 102362371
benzyl 2-methylhenicos-2-enoate
CID 174383758

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-benzyloct-2-enoate?
The IUPAC name of methyl (E)-2-benzyloct-2-enoate (CID 11010254) is methyl (E)-2-benzyloct-2-enoate.
What is the SMILES notation for methyl (E)-2-benzyloct-2-enoate?
The canonical SMILES for methyl (E)-2-benzyloct-2-enoate is CCCCC/C=C(\Cc1ccccc1)C(=O)OC.
What is the InChIKey of methyl (E)-2-benzyloct-2-enoate?
The InChIKey is VBQVHZFFMKPIDI-NTCAYCPXSA-N. The full InChI is InChI=1S/C16H22O2/c1-3-4-5-9-12-15(16(17)18-2)13-14-10-7-6-8-11-14/h6-8,10-12H,3-5,9,13H2,1-2H3/b15-12+.
What are the key properties of methyl (E)-2-benzyloct-2-enoate?
methyl (E)-2-benzyloct-2-enoate has a molecular weight of 246.35 g/mol, XLogP of 3.91, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-benzyloct-2-enoate is sourced from PubChem (CID 11010254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).