4-[2-(3-methoxy-3-oxopropyl)phenyl]butanoic acid

C14H18O4 — CID 18944108

IUPAC4-[2-(3-methoxy-3-oxopropyl)phenyl]butanoic acid
SMILESCOC(=O)CCc1ccccc1CCCC(=O)O
InChIInChI=1S/C14H18O4/c1-18-14(17)10-9-12-6-3-2-5-11(12)7-4-8-13(15)16/h2-3,5-6H,4,7-10H2,1H3,(H,15,16)
InChIKeyJXBVTZZYUPTSSD-UHFFFAOYSA-N
MW250.29 g/mol
LogP2.20
Rot. Bonds7

About 4-[2-(3-methoxy-3-oxopropyl)phenyl]butanoic acid

4-[2-(3-methoxy-3-oxopropyl)phenyl]butanoic acid (PubChem CID 18944108) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is 4-[2-(3-methoxy-3-oxopropyl)phenyl]butanoic acid.

Molecular Properties

Compound Name4-[2-(3-methoxy-3-oxopropyl)phenyl]butanoic acid
PubChem CID18944108
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name4-[2-(3-methoxy-3-oxopropyl)phenyl]butanoic acid
SMILESCOC(=O)CCc1ccccc1CCCC(=O)O
InChIInChI=1S/C14H18O4/c1-18-14(17)10-9-12-6-3-2-5-11(12)7-4-8-13(15)16/h2-3,5-6H,4,7-10H2,1H3,(H,15,16)
InChIKeyJXBVTZZYUPTSSD-UHFFFAOYSA-N
XLogP2.20
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-[2-(chloromethyl)phenyl]propanoate
CID 70171313
methyl 3-(2-nitrophenyl)propanoate;3-(2-nitrophenyl)propanoic acid
CID 169232729
methyl 3-[2-(methylamino)phenyl]propanoate
CID 54226185
methyl 4-(2-tert-butylphenyl)butanoate
CID 158714084
diphenyltin;bis(5-methoxy-5-oxopentanoic acid)
CID 11706767
5-(2-methoxyphenyl)pentanoic acid
CID 25050817
methyl 2-(2-butylphenyl)acetate
CID 141125258
4-[2-(12-bromododecyl)phenyl]butanoic acid
CID 23352565
7-(2-methoxyphenyl)heptanoic acid
CID 59451681
methyl 3-[2-[[(2-chloroacetyl)amino]methyl]phenyl]propanoate
CID 166409208
4-(2-propan-2-ylphenyl)butanoic acid
CID 58591852
methyl 3-(2-amino-3-ethylphenyl)propanoate
CID 138486943

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-methoxy-3-oxopropyl)phenyl]butanoic acid?
The IUPAC name of 4-[2-(3-methoxy-3-oxopropyl)phenyl]butanoic acid (CID 18944108) is 4-[2-(3-methoxy-3-oxopropyl)phenyl]butanoic acid.
What is the SMILES notation for 4-[2-(3-methoxy-3-oxopropyl)phenyl]butanoic acid?
The canonical SMILES for 4-[2-(3-methoxy-3-oxopropyl)phenyl]butanoic acid is COC(=O)CCc1ccccc1CCCC(=O)O.
What is the InChIKey of 4-[2-(3-methoxy-3-oxopropyl)phenyl]butanoic acid?
The InChIKey is JXBVTZZYUPTSSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-18-14(17)10-9-12-6-3-2-5-11(12)7-4-8-13(15)16/h2-3,5-6H,4,7-10H2,1H3,(H,15,16).
What are the key properties of 4-[2-(3-methoxy-3-oxopropyl)phenyl]butanoic acid?
4-[2-(3-methoxy-3-oxopropyl)phenyl]butanoic acid has a molecular weight of 250.29 g/mol, XLogP of 2.20, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-methoxy-3-oxopropyl)phenyl]butanoic acid is sourced from PubChem (CID 18944108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).