2-ethyl-5-phenoxypentanoic acid

C13H18O3 — CID 62936111

IUPAC2-ethyl-5-phenoxypentanoic acid
SMILESCCC(CCCOc1ccccc1)C(=O)O
InChIInChI=1S/C13H18O3/c1-2-11(13(14)15)7-6-10-16-12-8-4-3-5-9-12/h3-5,8-9,11H,2,6-7,10H2,1H3,(H,14,15)
InChIKeyFXVGIBBWOHNAND-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.96
Rot. Bonds7

About 2-ethyl-5-phenoxypentanoic acid

2-ethyl-5-phenoxypentanoic acid (PubChem CID 62936111) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 2-ethyl-5-phenoxypentanoic acid.

Molecular Properties

Compound Name2-ethyl-5-phenoxypentanoic acid
PubChem CID62936111
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name2-ethyl-5-phenoxypentanoic acid
SMILESCCC(CCCOc1ccccc1)C(=O)O
InChIInChI=1S/C13H18O3/c1-2-11(13(14)15)7-6-10-16-12-8-4-3-5-9-12/h3-5,8-9,11H,2,6-7,10H2,1H3,(H,14,15)
InChIKeyFXVGIBBWOHNAND-UHFFFAOYSA-N
XLogP2.96
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.96
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

2-(2-phenoxyethyl)hexanoic acid
CID 154500059
2-(3-aminopropyl)-5-phenoxypentanoic acid
CID 104681090
2-ethylbutanoic acid;2-phenoxyacetic acid
CID 69343570
2-ethoxycarbonyl-5-phenoxypentanoic acid
CID 54066512
2-ethylhexanoic acid;4-nonoxybenzoic acid
CID 68744350
2,3-dimethyl-6-phenoxyhexanoic acid
CID 81008154
3-(3-phenoxypropyl)pentane-2,4-dione
CID 30842809
2-ethylhexanoic acid;toluene
CID 67379128
5-chloro-2-ethylpentanoic acid
CID 55301111
4-methyl-7-phenoxyheptan-3-ol
CID 63562397
2-(2-aminoethyl)-4-phenoxybutanoic acid
CID 104680821
2-(pentylsulfanylmethyl)-4-phenoxybutanoic acid
CID 70388290

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-phenoxypentanoic acid?
The IUPAC name of 2-ethyl-5-phenoxypentanoic acid (CID 62936111) is 2-ethyl-5-phenoxypentanoic acid.
What is the SMILES notation for 2-ethyl-5-phenoxypentanoic acid?
The canonical SMILES for 2-ethyl-5-phenoxypentanoic acid is CCC(CCCOc1ccccc1)C(=O)O.
What is the InChIKey of 2-ethyl-5-phenoxypentanoic acid?
The InChIKey is FXVGIBBWOHNAND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-2-11(13(14)15)7-6-10-16-12-8-4-3-5-9-12/h3-5,8-9,11H,2,6-7,10H2,1H3,(H,14,15).
What are the key properties of 2-ethyl-5-phenoxypentanoic acid?
2-ethyl-5-phenoxypentanoic acid has a molecular weight of 222.28 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-phenoxypentanoic acid is sourced from PubChem (CID 62936111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).