4-[3-(1-methoxyethyl)phenyl]butanoic acid

C13H18O3 — CID 117108370

IUPAC4-[3-(1-methoxyethyl)phenyl]butanoic acid
SMILESCOC(C)c1cccc(CCCC(=O)O)c1
InChIInChI=1S/C13H18O3/c1-10(16-2)12-7-3-5-11(9-12)6-4-8-13(14)15/h3,5,7,9-10H,4,6,8H2,1-2H3,(H,14,15)
InChIKeyMDUFINPWEABYRN-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.80
Rot. Bonds6

About 4-[3-(1-methoxyethyl)phenyl]butanoic acid

4-[3-(1-methoxyethyl)phenyl]butanoic acid (PubChem CID 117108370) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 4-[3-(1-methoxyethyl)phenyl]butanoic acid.

Molecular Properties

Compound Name4-[3-(1-methoxyethyl)phenyl]butanoic acid
PubChem CID117108370
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name4-[3-(1-methoxyethyl)phenyl]butanoic acid
SMILESCOC(C)c1cccc(CCCC(=O)O)c1
InChIInChI=1S/C13H18O3/c1-10(16-2)12-7-3-5-11(9-12)6-4-8-13(14)15/h3,5,7,9-10H,4,6,8H2,1-2H3,(H,14,15)
InChIKeyMDUFINPWEABYRN-UHFFFAOYSA-N
XLogP2.80
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-methoxy-1,5-diphenylpentan-2-one
CID 116751355
1-(1-methoxyethyl)-3-(methoxymethyl)benzene
CID 19879643
4-[3-(hydroxymethyl)phenyl]butanoic acid
CID 123133673
4-(4-methoxy-3-propan-2-ylphenyl)butanoic acid
CID 10060027
4-(3-aminophenyl)butanoic acid;hydrochloride
CID 11715486
[3-(1-methoxyethyl)phenyl]methanesulfonyl chloride
CID 117117226
3-amino-2-[3-(1-methoxyethyl)phenyl]propanoic acid
CID 117116164
4-[3-(4-propan-2-ylpiperazin-1-yl)phenyl]butanoic acid
CID 117469350
4-[3-[(benzylamino)methyl]phenyl]butanoic acid
CID 70047814
3-[3-[1-(dimethylamino)ethyl]phenyl]propyl carbamate
CID 91318489
4-(3-propan-2-ylphenyl)butan-2-one
CID 129128469
7-[3-(hydroxymethyl)phenyl]heptanoic acid
CID 174451541

Frequently Asked Questions

What is the IUPAC name of 4-[3-(1-methoxyethyl)phenyl]butanoic acid?
The IUPAC name of 4-[3-(1-methoxyethyl)phenyl]butanoic acid (CID 117108370) is 4-[3-(1-methoxyethyl)phenyl]butanoic acid.
What is the SMILES notation for 4-[3-(1-methoxyethyl)phenyl]butanoic acid?
The canonical SMILES for 4-[3-(1-methoxyethyl)phenyl]butanoic acid is COC(C)c1cccc(CCCC(=O)O)c1.
What is the InChIKey of 4-[3-(1-methoxyethyl)phenyl]butanoic acid?
The InChIKey is MDUFINPWEABYRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-10(16-2)12-7-3-5-11(9-12)6-4-8-13(14)15/h3,5,7,9-10H,4,6,8H2,1-2H3,(H,14,15).
What are the key properties of 4-[3-(1-methoxyethyl)phenyl]butanoic acid?
4-[3-(1-methoxyethyl)phenyl]butanoic acid has a molecular weight of 222.28 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1-methoxyethyl)phenyl]butanoic acid is sourced from PubChem (CID 117108370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).