methyl (E)-2-(2-phenylethynyl)hept-2-enoate

C16H18O2 — CID 10083100

IUPACmethyl (E)-2-(2-phenylethynyl)hept-2-enoate
SMILESCCCC/C=C(\C#Cc1ccccc1)C(=O)OC
InChIInChI=1S/C16H18O2/c1-3-4-6-11-15(16(17)18-2)13-12-14-9-7-5-8-10-14/h5,7-11H,3-4,6H2,1-2H3/b15-11+
InChIKeyOPTMZHWBIIHSSI-RVDMUPIBSA-N
MW242.32 g/mol
LogP3.33
Rot. Bonds4

About methyl (E)-2-(2-phenylethynyl)hept-2-enoate

methyl (E)-2-(2-phenylethynyl)hept-2-enoate (PubChem CID 10083100) has the molecular formula C16H18O2 and a molecular weight of 242.32 g/mol. Its IUPAC name is methyl (E)-2-(2-phenylethynyl)hept-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-(2-phenylethynyl)hept-2-enoate
PubChem CID10083100
Molecular FormulaC16H18O2
Molecular Weight242.32 g/mol
Exact Mass242.13
IUPAC Namemethyl (E)-2-(2-phenylethynyl)hept-2-enoate
SMILESCCCC/C=C(\C#Cc1ccccc1)C(=O)OC
InChIInChI=1S/C16H18O2/c1-3-4-6-11-15(16(17)18-2)13-12-14-9-7-5-8-10-14/h5,7-11H,3-4,6H2,1-2H3/b15-11+
InChIKeyOPTMZHWBIIHSSI-RVDMUPIBSA-N
XLogP3.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 53.33
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (2E)-2-(3-phenylprop-2-ynylidene)hexanoate
CID 10331988
methyl (E)-2-phenyloct-2-enoate
CID 13480316
methyl (2E)-2-heptylidenedec-3-ynoate
CID 134980092
methyl (Z)-2-phenyloct-2-enoate
CID 13480315
N-hexyl-3-phenylprop-2-ynamide
CID 155936824
methyl (E)-2-benzyloct-2-enoate
CID 11010254
N-butyl-3-phenylprop-2-ynamide
CID 141247412
butyl 3-phenylprop-2-ynoate
CID 11769566
methyl (E)-2-[benzyl(dimethyl)silyl]hept-2-enoate
CID 102362371
methyl (Z)-2-(1-hydroxy-3-phenylpropyl)hept-2-enoate
CID 132595570
trimethyl-[(Z)-1-phenylnon-4-en-1-yn-4-yl]silane
CID 101354562
methyl (E)-2-methylhept-2-enoate
CID 13122847

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-(2-phenylethynyl)hept-2-enoate?
The IUPAC name of methyl (E)-2-(2-phenylethynyl)hept-2-enoate (CID 10083100) is methyl (E)-2-(2-phenylethynyl)hept-2-enoate.
What is the SMILES notation for methyl (E)-2-(2-phenylethynyl)hept-2-enoate?
The canonical SMILES for methyl (E)-2-(2-phenylethynyl)hept-2-enoate is CCCC/C=C(\C#Cc1ccccc1)C(=O)OC.
What is the InChIKey of methyl (E)-2-(2-phenylethynyl)hept-2-enoate?
The InChIKey is OPTMZHWBIIHSSI-RVDMUPIBSA-N. The full InChI is InChI=1S/C16H18O2/c1-3-4-6-11-15(16(17)18-2)13-12-14-9-7-5-8-10-14/h5,7-11H,3-4,6H2,1-2H3/b15-11+.
What are the key properties of methyl (E)-2-(2-phenylethynyl)hept-2-enoate?
methyl (E)-2-(2-phenylethynyl)hept-2-enoate has a molecular weight of 242.32 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-(2-phenylethynyl)hept-2-enoate is sourced from PubChem (CID 10083100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).