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4-(3,4-Diethylphenyl)butanoic acid

HCID 12366398
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Basic informationNames & identifiersPropertiesRelated reactionsCompound notes
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Basic information

CAS
58138-41-3
Standard SMILES
CCc1ccc(CCCC(=O)O)cc1CC
InChIKey
YZWHKRDFVMVVHT-UHFFFAOYSA-N
Molecular formula
C14H20O2
Average molar mass
220.31 g/mol
Monoisotopic mass
220.14632988

Names & identifiers

Preferred name
4-(3,4-Diethylphenyl)butanoic acid
IUPAC
4-(3,4-diethylphenyl)butanoic acid

Names & synonyms

4-(3,4-Diethylphenyl)butanoic acid58138-41-3DTXSID30494493YZWHKRDFVMVVHT-UHFFFAOYSA-N4-(3',4'-diethylphenyl) butanoic acid

Database identifiers

CAS
58138-41-3
PubChem CID
12366398
DTXSID
DTXSID30494493

Properties

Computed structural properties

XLogP
3.6
Topological polar surface area
37.3 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
2
Rotatable bonds
6
Heavy atoms
16
Formal charge
0
Complexity
213

Related reactions

7 records
New reaction record
HRID 287820 reaction equation
HRID 287820As reactantTraining data from https://doi.org/10.1039/C8SC04228D (8/10)
HRID 328606 reaction equation
HRID 328606As reactantuspto-grants-1977_04
HRID 437842 reaction equation
HRID 437842As reactantuspto-grants-1977_06
HRID 596895 reaction equation
HRID 596895As reactantuspto-grants-1977_03
HRID 597608 reaction equation
HRID 597608As reactantuspto-grants-1977_03
HRID 677198 reaction equation
HRID 677198As reactantTraining data from https://doi.org/10.1039/C8SC04228D (3/10)
HRID 825221 reaction equation
HRID 825221As reactantTest data from https://doi.org/10.1039/C8SC04228D

Compound notes

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