methyl (2E)-2-(3-phenylprop-2-ynylidene)hexanoate

C16H18O2 — CID 10331988

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

About methyl (2E)-2-(3-phenylprop-2-ynylidene)hexanoate

methyl (2E)-2-(3-phenylprop-2-ynylidene)hexanoate (PubChem CID 10331988) has the molecular formula C16H18O2 and a molecular weight of 242.32 g/mol. Its IUPAC name is methyl (2E)-2-(3-phenylprop-2-ynylidene)hexanoate.

Molecular Properties

Compound Namemethyl (2E)-2-(3-phenylprop-2-ynylidene)hexanoate
PubChem CID10331988
Molecular FormulaC16H18O2
Molecular Weight242.32 g/mol
Exact Mass242.13
IUPAC Namemethyl (2E)-2-(3-phenylprop-2-ynylidene)hexanoate
SMILESCCCC/C(=C\C#Cc1ccccc1)C(=O)OC
InChIInChI=1S/C16H18O2/c1-3-4-12-15(16(17)18-2)13-8-11-14-9-6-5-7-10-14/h5-7,9-10,13H,3-4,12H2,1-2H3/b15-13+
InChIKeyILOJSUTWFQXHMZ-FYWRMAATSA-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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-2-(2-phenylethynyl)hept-2-enoate
CID 10083100
ethyl (Z)-2-(4-methylphenyl)-5-phenylpent-2-en-4-ynoate
CID 138968861
[(Z)-3-butyl-4-(2-phenylethynyl)oct-3-en-1-ynyl]benzene
CID 10925864
butyl 3-phenylprop-2-ynoate
CID 11769566
N-butyl-3-phenylprop-2-ynamide
CID 141247412
methyl (Z)-2-phenyloct-2-enoate
CID 13480315
methyl (E)-2-phenyloct-2-enoate
CID 13480316
methyl (Z)-2-butylhept-2-enoate
CID 11550182
methyl 2-(2-phenylethyl)but-2-enoate
CID 162347431
methyl (E)-2-benzyloct-2-enoate
CID 11010254
N-hexyl-3-phenylprop-2-ynamide
CID 155936824
methyl (Z)-3-phenyl-2-(propylsulfanylmethyl)prop-2-enoate
CID 139256365

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-(3-phenylprop-2-ynylidene)hexanoate?
The IUPAC name of methyl (2E)-2-(3-phenylprop-2-ynylidene)hexanoate (CID 10331988) is methyl (2E)-2-(3-phenylprop-2-ynylidene)hexanoate.
What is the SMILES notation for methyl (2E)-2-(3-phenylprop-2-ynylidene)hexanoate?
The canonical SMILES for methyl (2E)-2-(3-phenylprop-2-ynylidene)hexanoate is CCCC/C(=C\C#Cc1ccccc1)C(=O)OC.
What is the InChIKey of methyl (2E)-2-(3-phenylprop-2-ynylidene)hexanoate?
The InChIKey is ILOJSUTWFQXHMZ-FYWRMAATSA-N. The full InChI is InChI=1S/C16H18O2/c1-3-4-12-15(16(17)18-2)13-8-11-14-9-6-5-7-10-14/h5-7,9-10,13H,3-4,12H2,1-2H3/b15-13+.
What are the key properties of methyl (2E)-2-(3-phenylprop-2-ynylidene)hexanoate?
methyl (2E)-2-(3-phenylprop-2-ynylidene)hexanoate 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 (2E)-2-(3-phenylprop-2-ynylidene)hexanoate is sourced from PubChem (CID 10331988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).