5-methoxy-2-[(4-methylphenyl)methyl]pentanoic acid

C14H20O3 — CID 54935563

IUPAC5-methoxy-2-[(4-methylphenyl)methyl]pentanoic acid
SMILESCOCCCC(Cc1ccc(C)cc1)C(=O)O
InChIInChI=1S/C14H20O3/c1-11-5-7-12(8-6-11)10-13(14(15)16)4-3-9-17-2/h5-8,13H,3-4,9-10H2,1-2H3,(H,15,16)
InChIKeyZKOYYHAQCNDCOX-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.66
Rot. Bonds7

About 5-methoxy-2-[(4-methylphenyl)methyl]pentanoic acid

5-methoxy-2-[(4-methylphenyl)methyl]pentanoic acid (PubChem CID 54935563) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is 5-methoxy-2-[(4-methylphenyl)methyl]pentanoic acid.

Molecular Properties

Compound Name5-methoxy-2-[(4-methylphenyl)methyl]pentanoic acid
PubChem CID54935563
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name5-methoxy-2-[(4-methylphenyl)methyl]pentanoic acid
SMILESCOCCCC(Cc1ccc(C)cc1)C(=O)O
InChIInChI=1S/C14H20O3/c1-11-5-7-12(8-6-11)10-13(14(15)16)4-3-9-17-2/h5-8,13H,3-4,9-10H2,1-2H3,(H,15,16)
InChIKeyZKOYYHAQCNDCOX-UHFFFAOYSA-N
XLogP2.66
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.66
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

5-hydroxy-2-[(4-methylphenyl)methyl]pentanoic acid
CID 79419105
2-[(4-bromophenyl)methyl]-6-methoxyhexanoic acid
CID 104648514
2-[(4-fluorophenyl)methyl]-4-(3-methoxypropoxy)butanoic acid
CID 103181428
4-hydroxy-5-(2-methoxyethoxy)-2-[(4-methylphenyl)methyl]pentanoic acid
CID 106991547
2-[(4-bromophenyl)methyl]-4-(3-methoxypropoxy)butanoic acid
CID 103181430
2-[(4-methylphenyl)methyl]hex-5-ynoic acid
CID 79419258
2-(iodomethyl)-3-(4-methylphenyl)propanoic acid
CID 11779777
4-(3-methoxypropoxy)-2-[(3-methylphenyl)methyl]butanoic acid
CID 103181432
5-methoxy-N-methyl-1-(4-methylphenyl)pentan-2-amine
CID 62603606
1-[2-(chloromethyl)-6-methoxyhexyl]-4-methylbenzene
CID 104650668
5-methoxy-2-[(4-methylbenzoyl)amino]pentanoic acid
CID 81077151
4-methyl-2-[(4-methylphenyl)methyl]heptanoic acid
CID 63401940

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-[(4-methylphenyl)methyl]pentanoic acid?
The IUPAC name of 5-methoxy-2-[(4-methylphenyl)methyl]pentanoic acid (CID 54935563) is 5-methoxy-2-[(4-methylphenyl)methyl]pentanoic acid.
What is the SMILES notation for 5-methoxy-2-[(4-methylphenyl)methyl]pentanoic acid?
The canonical SMILES for 5-methoxy-2-[(4-methylphenyl)methyl]pentanoic acid is COCCCC(Cc1ccc(C)cc1)C(=O)O.
What is the InChIKey of 5-methoxy-2-[(4-methylphenyl)methyl]pentanoic acid?
The InChIKey is ZKOYYHAQCNDCOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3/c1-11-5-7-12(8-6-11)10-13(14(15)16)4-3-9-17-2/h5-8,13H,3-4,9-10H2,1-2H3,(H,15,16).
What are the key properties of 5-methoxy-2-[(4-methylphenyl)methyl]pentanoic acid?
5-methoxy-2-[(4-methylphenyl)methyl]pentanoic acid has a molecular weight of 236.31 g/mol, XLogP of 2.66, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-[(4-methylphenyl)methyl]pentanoic acid is sourced from PubChem (CID 54935563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).