methyl (E)-2-benzyl-6-methylhept-4-enoate

C16H22O2 — CID 10467112

IUPACmethyl (E)-2-benzyl-6-methylhept-4-enoate
SMILESCOC(=O)C(C/C=C/C(C)C)Cc1ccccc1
InChIInChI=1S/C16H22O2/c1-13(2)8-7-11-15(16(17)18-3)12-14-9-5-4-6-10-14/h4-10,13,15H,11-12H2,1-3H3/b8-7+
InChIKeyQJXORQSOTXISFV-BQYQJAHWSA-N
MW246.35 g/mol
LogP3.62
Rot. Bonds6

About methyl (E)-2-benzyl-6-methylhept-4-enoate

methyl (E)-2-benzyl-6-methylhept-4-enoate (PubChem CID 10467112) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is methyl (E)-2-benzyl-6-methylhept-4-enoate.

Molecular Properties

Compound Namemethyl (E)-2-benzyl-6-methylhept-4-enoate
PubChem CID10467112
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Namemethyl (E)-2-benzyl-6-methylhept-4-enoate
SMILESCOC(=O)C(C/C=C/C(C)C)Cc1ccccc1
InChIInChI=1S/C16H22O2/c1-13(2)8-7-11-15(16(17)18-3)12-14-9-5-4-6-10-14/h4-10,13,15H,11-12H2,1-3H3/b8-7+
InChIKeyQJXORQSOTXISFV-BQYQJAHWSA-N
XLogP3.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-benzyl-4-oxobutanoate
CID 10608348
methyl 2-benzyl-5-methyl-4-oxohexanoate
CID 58307925
methyl 2-benzyl-4-methyl-5-oxohexanoate
CID 163944835
methyl 2-methyl-3-phenylpropanoate
CID 11105919
methyl (2R)-2-benzyl-3-[(2S)-oxiran-2-yl]propanoate
CID 59131552
methyl 2-benzyl-4-(dimethylamino)butanoate
CID 170551265
methyl (2R)-2-benzyl-3-methylbutanoate
CID 59852467
methyl (2R,3R)-2,3-dimethyl-4-phenylbutanoate
CID 170849387
methyl (2S)-2-[[(E)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]but-2-enyl]amino]-3-phenylpropanoate
CID 15499312
methyl 2-benzyl-3-(carbamothioylamino)propanoate
CID 166727769
methyl (Z,2R)-2-(benzylamino)-5-methylhex-3-enoate
CID 11021223
methyl (E,2S)-2-benzyl-6-phenylhex-3-enoate
CID 102176884

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-benzyl-6-methylhept-4-enoate?
The IUPAC name of methyl (E)-2-benzyl-6-methylhept-4-enoate (CID 10467112) is methyl (E)-2-benzyl-6-methylhept-4-enoate.
What is the SMILES notation for methyl (E)-2-benzyl-6-methylhept-4-enoate?
The canonical SMILES for methyl (E)-2-benzyl-6-methylhept-4-enoate is COC(=O)C(C/C=C/C(C)C)Cc1ccccc1.
What is the InChIKey of methyl (E)-2-benzyl-6-methylhept-4-enoate?
The InChIKey is QJXORQSOTXISFV-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H22O2/c1-13(2)8-7-11-15(16(17)18-3)12-14-9-5-4-6-10-14/h4-10,13,15H,11-12H2,1-3H3/b8-7+.
What are the key properties of methyl (E)-2-benzyl-6-methylhept-4-enoate?
methyl (E)-2-benzyl-6-methylhept-4-enoate has a molecular weight of 246.35 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-benzyl-6-methylhept-4-enoate is sourced from PubChem (CID 10467112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).