3-[4-(carboxymethoxy)phenyl]pentanoic acid

C13H16O5 — CID 101226373

IUPAC3-[4-(carboxymethoxy)phenyl]pentanoic acid
SMILESCCC(CC(=O)O)c1ccc(OCC(=O)O)cc1
InChIInChI=1S/C13H16O5/c1-2-9(7-12(14)15)10-3-5-11(6-4-10)18-8-13(16)17/h3-6,9H,2,7-8H2,1H3,(H,14,15)(H,16,17)
InChIKeyDACHPIUQJUTLTA-UHFFFAOYSA-N
MW252.27 g/mol
LogP2.12
Rot. Bonds7

About 3-[4-(carboxymethoxy)phenyl]pentanoic acid

3-[4-(carboxymethoxy)phenyl]pentanoic acid (PubChem CID 101226373) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is 3-[4-(carboxymethoxy)phenyl]pentanoic acid.

Molecular Properties

Compound Name3-[4-(carboxymethoxy)phenyl]pentanoic acid
PubChem CID101226373
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Name3-[4-(carboxymethoxy)phenyl]pentanoic acid
SMILESCCC(CC(=O)O)c1ccc(OCC(=O)O)cc1
InChIInChI=1S/C13H16O5/c1-2-9(7-12(14)15)10-3-5-11(6-4-10)18-8-13(16)17/h3-6,9H,2,7-8H2,1H3,(H,14,15)(H,16,17)
InChIKeyDACHPIUQJUTLTA-UHFFFAOYSA-N
XLogP2.12
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(1-phenylpropyl)phenoxy]acetic acid
CID 101304213
ethane;3-phenylpentanoic acid
CID 142147200
(3S)-3-(4-cyanophenyl)pentanoic acid
CID 46932273
[3-carboxy-2-(4-ethoxyphenyl)propyl]azanium chloride
CID 44667842
2-[4-(2-ethylbutyl)phenoxy]acetic acid
CID 70838941
2-[4-(1,3-dioxopropan-2-yl)phenoxy]acetic acid
CID 90967444
3-[4-(2,2,2-trifluoroethoxy)phenyl]pentanedioic acid
CID 21068680
2-[2-[2-[2-[2-[2-[2-[2-[4-(6-methyloctan-3-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid
CID 101226365
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-(6-methyloctan-3-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid
CID 101226367
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-(6-methyloctan-3-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid
CID 101226371
2-[4-[phenyl(sulfanyl)methyl]phenoxy]acetic acid
CID 10989451
2-ethylbutanoic acid;2-phenoxyacetic acid
CID 69343570

Frequently Asked Questions

What is the IUPAC name of 3-[4-(carboxymethoxy)phenyl]pentanoic acid?
The IUPAC name of 3-[4-(carboxymethoxy)phenyl]pentanoic acid (CID 101226373) is 3-[4-(carboxymethoxy)phenyl]pentanoic acid.
What is the SMILES notation for 3-[4-(carboxymethoxy)phenyl]pentanoic acid?
The canonical SMILES for 3-[4-(carboxymethoxy)phenyl]pentanoic acid is CCC(CC(=O)O)c1ccc(OCC(=O)O)cc1.
What is the InChIKey of 3-[4-(carboxymethoxy)phenyl]pentanoic acid?
The InChIKey is DACHPIUQJUTLTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O5/c1-2-9(7-12(14)15)10-3-5-11(6-4-10)18-8-13(16)17/h3-6,9H,2,7-8H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 3-[4-(carboxymethoxy)phenyl]pentanoic acid?
3-[4-(carboxymethoxy)phenyl]pentanoic acid has a molecular weight of 252.27 g/mol, XLogP of 2.12, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(carboxymethoxy)phenyl]pentanoic acid is sourced from PubChem (CID 101226373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).