ethane;4-(4-methylphenoxy)butanoic acid

C13H20O3 — CID 142364163

IUPACethane;4-(4-methylphenoxy)butanoic acid
SMILESCC.Cc1ccc(OCCCC(=O)O)cc1
InChIInChI=1S/C11H14O3.C2H6/c1-9-4-6-10(7-5-9)14-8-2-3-11(12)13;1-2/h4-7H,2-3,8H2,1H3,(H,12,13);1-2H3
InChIKeyLTPSYTOYAUMHMB-UHFFFAOYSA-N
MW224.30 g/mol
LogP3.26
Rot. Bonds5

About ethane;4-(4-methylphenoxy)butanoic acid

ethane;4-(4-methylphenoxy)butanoic acid (PubChem CID 142364163) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is ethane;4-(4-methylphenoxy)butanoic acid.

Molecular Properties

Compound Nameethane;4-(4-methylphenoxy)butanoic acid
PubChem CID142364163
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Nameethane;4-(4-methylphenoxy)butanoic acid
SMILESCC.Cc1ccc(OCCCC(=O)O)cc1
InChIInChI=1S/C11H14O3.C2H6/c1-9-4-6-10(7-5-9)14-8-2-3-11(12)13;1-2/h4-7H,2-3,8H2,1H3,(H,12,13);1-2H3
InChIKeyLTPSYTOYAUMHMB-UHFFFAOYSA-N
XLogP3.26
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(4-methylphenyl)phenoxy]butanoic acid
CID 22680200
5-[3-(4-methylphenoxy)propylsulfanyl]pentanoic acid
CID 117097925
6-[3-(4-methylphenoxy)propylsulfanyl]hexanoic acid
CID 117098039
potassium 4-(4-methylphenoxy)butanoate
CID 19205465
4-(4-aminophenoxy)butanoic acid
CID 14451763
4-[2-(4-methylphenoxy)ethyl-propan-2-ylamino]butanoic acid
CID 60833789
3-[butyl-[2-(4-methylphenoxy)ethyl]amino]propanoic acid
CID 82329434
3-[2-(4-methylphenoxy)ethylsulfonyl]propanoic acid
CID 82180535
dodecanedioic acid;1,4-xylene
CID 66586315
4-[2-(4-methylphenyl)acetyl]oxybutanoic acid
CID 126736407
4-[4-(2-methoxyethyl)phenoxy]butanoic acid
CID 43169586
N'-methyl-4-(4-methylphenoxy)butanehydrazide
CID 116820718

Frequently Asked Questions

What is the IUPAC name of ethane;4-(4-methylphenoxy)butanoic acid?
The IUPAC name of ethane;4-(4-methylphenoxy)butanoic acid (CID 142364163) is ethane;4-(4-methylphenoxy)butanoic acid.
What is the SMILES notation for ethane;4-(4-methylphenoxy)butanoic acid?
The canonical SMILES for ethane;4-(4-methylphenoxy)butanoic acid is CC.Cc1ccc(OCCCC(=O)O)cc1.
What is the InChIKey of ethane;4-(4-methylphenoxy)butanoic acid?
The InChIKey is LTPSYTOYAUMHMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3.C2H6/c1-9-4-6-10(7-5-9)14-8-2-3-11(12)13;1-2/h4-7H,2-3,8H2,1H3,(H,12,13);1-2H3.
What are the key properties of ethane;4-(4-methylphenoxy)butanoic acid?
ethane;4-(4-methylphenoxy)butanoic acid has a molecular weight of 224.30 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-(4-methylphenoxy)butanoic acid is sourced from PubChem (CID 142364163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).