methyl 4-(4-ethylphenyl)but-3-ynoate

C13H14O2 — CID 170469002

IUPACmethyl 4-(4-ethylphenyl)but-3-ynoate
SMILESCCc1ccc(C#CCC(=O)OC)cc1
InChIInChI=1S/C13H14O2/c1-3-11-7-9-12(10-8-11)5-4-6-13(14)15-2/h7-10H,3,6H2,1-2H3
InChIKeyUMUHGYZAEZQAFF-UHFFFAOYSA-N
MW202.25 g/mol
LogP2.16
Rot. Bonds2

About methyl 4-(4-ethylphenyl)but-3-ynoate

methyl 4-(4-ethylphenyl)but-3-ynoate (PubChem CID 170469002) has the molecular formula C13H14O2 and a molecular weight of 202.25 g/mol. Its IUPAC name is methyl 4-(4-ethylphenyl)but-3-ynoate.

Molecular Properties

Compound Namemethyl 4-(4-ethylphenyl)but-3-ynoate
PubChem CID170469002
Molecular FormulaC13H14O2
Molecular Weight202.25 g/mol
Exact Mass202.10
IUPAC Namemethyl 4-(4-ethylphenyl)but-3-ynoate
SMILESCCc1ccc(C#CCC(=O)OC)cc1
InChIInChI=1S/C13H14O2/c1-3-11-7-9-12(10-8-11)5-4-6-13(14)15-2/h7-10H,3,6H2,1-2H3
InChIKeyUMUHGYZAEZQAFF-UHFFFAOYSA-N
XLogP2.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 52.16
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

methyl 4-(4-hydroxyphenyl)but-3-ynoate
CID 170468889
methyl 4-[4-(4-methoxy-4-oxobut-1-ynyl)phenyl]-4-oxobutanoate
CID 170470451
methyl 4-[4-(carbamothioylamino)phenyl]but-3-ynoate
CID 170469817
4-[4-(4-methoxy-4-oxobut-1-ynyl)phenyl]-4-oxobutanoic acid
CID 170470401
methyl 4-(4-hydroxy-3-methylphenyl)but-3-ynoate
CID 170469065
methyl 4-[4-[2-(dimethylamino)ethoxy]phenyl]but-3-ynoate
CID 170470382
1-[4-(4-methoxy-4-oxobut-1-ynyl)phenyl]cyclopropane-1-carboxylic acid
CID 170470253
4-[4-(methoxymethyl)phenyl]but-3-ynamide
CID 170472949
methyl 4-(3-fluoro-4-hydroxyphenyl)but-3-ynoate
CID 170469050
methyl 4-[3-(hydroxymethyl)phenyl]but-3-ynoate
CID 170469072
methyl 4-(1-oxidopyridin-1-ium-3-yl)but-3-ynoate
CID 170468962
methyl 4-(3-amino-4-fluorophenyl)but-3-ynoate
CID 170469163

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-ethylphenyl)but-3-ynoate?
The IUPAC name of methyl 4-(4-ethylphenyl)but-3-ynoate (CID 170469002) is methyl 4-(4-ethylphenyl)but-3-ynoate.
What is the SMILES notation for methyl 4-(4-ethylphenyl)but-3-ynoate?
The canonical SMILES for methyl 4-(4-ethylphenyl)but-3-ynoate is CCc1ccc(C#CCC(=O)OC)cc1.
What is the InChIKey of methyl 4-(4-ethylphenyl)but-3-ynoate?
The InChIKey is UMUHGYZAEZQAFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O2/c1-3-11-7-9-12(10-8-11)5-4-6-13(14)15-2/h7-10H,3,6H2,1-2H3.
What are the key properties of methyl 4-(4-ethylphenyl)but-3-ynoate?
methyl 4-(4-ethylphenyl)but-3-ynoate has a molecular weight of 202.25 g/mol, XLogP of 2.16, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-ethylphenyl)but-3-ynoate is sourced from PubChem (CID 170469002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).