ethyl 2,5-dimethyl-3-(2-phenylethynyl)hexa-3,4-dienoate

C18H20O2 — CID 10778324

IUPACethyl 2,5-dimethyl-3-(2-phenylethynyl)hexa-3,4-dienoate
SMILESCCOC(=O)C(C)C(=C=C(C)C)C#Cc1ccccc1
InChIInChI=1S/C18H20O2/c1-5-20-18(19)15(4)17(13-14(2)3)12-11-16-9-7-6-8-10-16/h6-10,15H,5H2,1-4H3
InChIKeyJGYHOGUYCCFVGS-UHFFFAOYSA-N
MW268.36 g/mol
LogP3.73
Rot. Bonds3

About ethyl 2,5-dimethyl-3-(2-phenylethynyl)hexa-3,4-dienoate

ethyl 2,5-dimethyl-3-(2-phenylethynyl)hexa-3,4-dienoate (PubChem CID 10778324) has the molecular formula C18H20O2 and a molecular weight of 268.36 g/mol. Its IUPAC name is ethyl 2,5-dimethyl-3-(2-phenylethynyl)hexa-3,4-dienoate.

Molecular Properties

Compound Nameethyl 2,5-dimethyl-3-(2-phenylethynyl)hexa-3,4-dienoate
PubChem CID10778324
Molecular FormulaC18H20O2
Molecular Weight268.36 g/mol
Exact Mass268.15
IUPAC Nameethyl 2,5-dimethyl-3-(2-phenylethynyl)hexa-3,4-dienoate
SMILESCCOC(=O)C(C)C(=C=C(C)C)C#Cc1ccccc1
InChIInChI=1S/C18H20O2/c1-5-20-18(19)15(4)17(13-14(2)3)12-11-16-9-7-6-8-10-16/h6-10,15H,5H2,1-4H3
InChIKeyJGYHOGUYCCFVGS-UHFFFAOYSA-N
XLogP3.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(3-phenylprop-2-ynylamino)propanoate
CID 62340198
ethyl 2-[3-phenylprop-2-ynoyl(propan-2-yl)amino]acetate
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benzene-1,2-diol;diethyl 2-methylpropanedioate
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ethyl (2S,3R)-2,3-dihydroxy-5-phenylpent-4-ynoate
CID 23248824
ethyl 2-[3-phenylprop-2-ynoyl(propyl)amino]acetate
CID 61008491
ethyl 2-acetyl-2-methyl-3-methylidene-5-phenylpent-4-ynoate
CID 101376632
butyl 3-phenylprop-2-ynoate
CID 11769566
ethyl 5-(3-phenylprop-2-ynoyloxy)pentanoate
CID 56964329
ethyl (Z)-2-fluoro-5-phenyl-3-(trifluoromethyl)pent-2-en-4-ynoate
CID 15321242
4-methyl-1-phenylhex-1-yn-3-one
CID 130137135
6-amino-1-phenylhept-1-yn-3-one
CID 130646180
ethyl 3-[dimethyl(phenyl)silyl]-2,4-dimethylpent-3-enoate
CID 134863157

Frequently Asked Questions

What is the IUPAC name of ethyl 2,5-dimethyl-3-(2-phenylethynyl)hexa-3,4-dienoate?
The IUPAC name of ethyl 2,5-dimethyl-3-(2-phenylethynyl)hexa-3,4-dienoate (CID 10778324) is ethyl 2,5-dimethyl-3-(2-phenylethynyl)hexa-3,4-dienoate.
What is the SMILES notation for ethyl 2,5-dimethyl-3-(2-phenylethynyl)hexa-3,4-dienoate?
The canonical SMILES for ethyl 2,5-dimethyl-3-(2-phenylethynyl)hexa-3,4-dienoate is CCOC(=O)C(C)C(=C=C(C)C)C#Cc1ccccc1.
What is the InChIKey of ethyl 2,5-dimethyl-3-(2-phenylethynyl)hexa-3,4-dienoate?
The InChIKey is JGYHOGUYCCFVGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O2/c1-5-20-18(19)15(4)17(13-14(2)3)12-11-16-9-7-6-8-10-16/h6-10,15H,5H2,1-4H3.
What are the key properties of ethyl 2,5-dimethyl-3-(2-phenylethynyl)hexa-3,4-dienoate?
ethyl 2,5-dimethyl-3-(2-phenylethynyl)hexa-3,4-dienoate has a molecular weight of 268.36 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,5-dimethyl-3-(2-phenylethynyl)hexa-3,4-dienoate is sourced from PubChem (CID 10778324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).