5-ethoxy-2-[(3-methylphenyl)methyl]pentanoic acid

C15H22O3 — CID 65180769

IUPAC5-ethoxy-2-[(3-methylphenyl)methyl]pentanoic acid
SMILESCCOCCCC(Cc1cccc(C)c1)C(=O)O
InChIInChI=1S/C15H22O3/c1-3-18-9-5-8-14(15(16)17)11-13-7-4-6-12(2)10-13/h4,6-7,10,14H,3,5,8-9,11H2,1-2H3,(H,16,17)
InChIKeyDTZPKPHQSQCZJQ-UHFFFAOYSA-N
MW250.34 g/mol
LogP3.06
Rot. Bonds8

About 5-ethoxy-2-[(3-methylphenyl)methyl]pentanoic acid

5-ethoxy-2-[(3-methylphenyl)methyl]pentanoic acid (PubChem CID 65180769) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is 5-ethoxy-2-[(3-methylphenyl)methyl]pentanoic acid.

Molecular Properties

Compound Name5-ethoxy-2-[(3-methylphenyl)methyl]pentanoic acid
PubChem CID65180769
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name5-ethoxy-2-[(3-methylphenyl)methyl]pentanoic acid
SMILESCCOCCCC(Cc1cccc(C)c1)C(=O)O
InChIInChI=1S/C15H22O3/c1-3-18-9-5-8-14(15(16)17)11-13-7-4-6-12(2)10-13/h4,6-7,10,14H,3,5,8-9,11H2,1-2H3,(H,16,17)
InChIKeyDTZPKPHQSQCZJQ-UHFFFAOYSA-N
XLogP3.06
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.06
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-(3-methoxypropoxy)-2-[(3-methylphenyl)methyl]butanoic acid
CID 103181432
2-[(3-methylphenyl)methyl]-4-[(2-methylpropan-2-yl)oxy]butanoic acid
CID 112590729
5-ethoxy-2-[(3-methylphenyl)methyl]pentan-1-ol
CID 66058434
2-[(3-methylphenyl)methyl]pentanedioic acid
CID 112511845
2-[[(2-butoxyacetyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 119243018
2-ethoxy-3-(3-methylphenyl)propanoic acid
CID 84722685
(4R)-2-[(3-methylphenyl)methyl]-4-[2-(4-propylphenyl)ethyl]pentanedioic acid
CID 70070826
(2R)-2-[(3-methylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 25417736
5-ethoxy-2-(2-ethoxyethyl)pentanoic acid
CID 121219340
1-[2-(bromomethyl)-4-ethoxybutyl]-3-methylbenzene
CID 66041509
2-[(3-methylphenyl)methyl]-3-(5-methyl-3-pyridinyl)propanoic acid
CID 102877599
(2S)-2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 25417717

Frequently Asked Questions

What is the IUPAC name of 5-ethoxy-2-[(3-methylphenyl)methyl]pentanoic acid?
The IUPAC name of 5-ethoxy-2-[(3-methylphenyl)methyl]pentanoic acid (CID 65180769) is 5-ethoxy-2-[(3-methylphenyl)methyl]pentanoic acid.
What is the SMILES notation for 5-ethoxy-2-[(3-methylphenyl)methyl]pentanoic acid?
The canonical SMILES for 5-ethoxy-2-[(3-methylphenyl)methyl]pentanoic acid is CCOCCCC(Cc1cccc(C)c1)C(=O)O.
What is the InChIKey of 5-ethoxy-2-[(3-methylphenyl)methyl]pentanoic acid?
The InChIKey is DTZPKPHQSQCZJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c1-3-18-9-5-8-14(15(16)17)11-13-7-4-6-12(2)10-13/h4,6-7,10,14H,3,5,8-9,11H2,1-2H3,(H,16,17).
What are the key properties of 5-ethoxy-2-[(3-methylphenyl)methyl]pentanoic acid?
5-ethoxy-2-[(3-methylphenyl)methyl]pentanoic acid has a molecular weight of 250.34 g/mol, XLogP of 3.06, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-2-[(3-methylphenyl)methyl]pentanoic acid is sourced from PubChem (CID 65180769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).