methyl 3-(3,4,5-triethoxyphenyl)prop-2-ynoate

C16H20O5 — CID 64534568

IUPACmethyl 3-(3,4,5-triethoxyphenyl)prop-2-ynoate
SMILESCCOc1cc(C#CC(=O)OC)cc(OCC)c1OCC
InChIInChI=1S/C16H20O5/c1-5-19-13-10-12(8-9-15(17)18-4)11-14(20-6-2)16(13)21-7-3/h10-11H,5-7H2,1-4H3
InChIKeyKWSKZYJQBNIEEL-UHFFFAOYSA-N
MW292.33 g/mol
LogP2.41
Rot. Bonds6

About methyl 3-(3,4,5-triethoxyphenyl)prop-2-ynoate

methyl 3-(3,4,5-triethoxyphenyl)prop-2-ynoate (PubChem CID 64534568) has the molecular formula C16H20O5 and a molecular weight of 292.33 g/mol. Its IUPAC name is methyl 3-(3,4,5-triethoxyphenyl)prop-2-ynoate.

Molecular Properties

Compound Namemethyl 3-(3,4,5-triethoxyphenyl)prop-2-ynoate
PubChem CID64534568
Molecular FormulaC16H20O5
Molecular Weight292.33 g/mol
Exact Mass292.13
IUPAC Namemethyl 3-(3,4,5-triethoxyphenyl)prop-2-ynoate
SMILESCCOc1cc(C#CC(=O)OC)cc(OCC)c1OCC
InChIInChI=1S/C16H20O5/c1-5-19-13-10-12(8-9-15(17)18-4)11-14(20-6-2)16(13)21-7-3/h10-11H,5-7H2,1-4H3
InChIKeyKWSKZYJQBNIEEL-UHFFFAOYSA-N
XLogP2.41
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-1-(3,4,5-triethoxyphenyl)but-3-en-1-one
CID 115780575
3,4,5-triethoxyphenol
CID 19754898
3,4,5-triethoxybenzoyl isocyanate
CID 103513036
methyl 3-ethoxy-5-hydroxy-4-methoxybenzoate
CID 177233535
N-(4-cyanophenyl)-3,4,5-triethoxybenzamide
CID 1129663
3,4,5-triethoxy-N'-(3-ethoxy-4-methoxybenzoyl)benzohydrazide
CID 24537475
N-(3,5-dimethoxyphenyl)-3,4,5-triethoxybenzamide
CID 2182234
1-(3,5-dimethylphenyl)-3-(3,4,5-triethoxyphenyl)urea
CID 108869864
N-[(2S)-butan-2-yl]-3,4,5-triethoxybenzamide
CID 876684
1,2,3-triethoxy-5-ethylbenzene
CID 91457664
3,4,5-triethoxy-N-[3-[(3,4,5-triethoxybenzoyl)amino]phenyl]benzamide
CID 5007008
3,4,5-triethoxybenzenecarbothioamide
CID 82346489

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3,4,5-triethoxyphenyl)prop-2-ynoate?
The IUPAC name of methyl 3-(3,4,5-triethoxyphenyl)prop-2-ynoate (CID 64534568) is methyl 3-(3,4,5-triethoxyphenyl)prop-2-ynoate.
What is the SMILES notation for methyl 3-(3,4,5-triethoxyphenyl)prop-2-ynoate?
The canonical SMILES for methyl 3-(3,4,5-triethoxyphenyl)prop-2-ynoate is CCOc1cc(C#CC(=O)OC)cc(OCC)c1OCC.
What is the InChIKey of methyl 3-(3,4,5-triethoxyphenyl)prop-2-ynoate?
The InChIKey is KWSKZYJQBNIEEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O5/c1-5-19-13-10-12(8-9-15(17)18-4)11-14(20-6-2)16(13)21-7-3/h10-11H,5-7H2,1-4H3.
What are the key properties of methyl 3-(3,4,5-triethoxyphenyl)prop-2-ynoate?
methyl 3-(3,4,5-triethoxyphenyl)prop-2-ynoate has a molecular weight of 292.33 g/mol, XLogP of 2.41, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3,4,5-triethoxyphenyl)prop-2-ynoate is sourced from PubChem (CID 64534568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).