4-methyl-2-[(4-methylphenoxy)methyl]pentanoic acid

C14H20O3 — CID 117242212

IUPAC4-methyl-2-[(4-methylphenoxy)methyl]pentanoic acid
SMILESCc1ccc(OCC(CC(C)C)C(=O)O)cc1
InChIInChI=1S/C14H20O3/c1-10(2)8-12(14(15)16)9-17-13-6-4-11(3)5-7-13/h4-7,10,12H,8-9H2,1-3H3,(H,15,16)
InChIKeyCPQVNIPAWXWHBM-UHFFFAOYSA-N
MW236.31 g/mol
LogP3.12
Rot. Bonds6

About 4-methyl-2-[(4-methylphenoxy)methyl]pentanoic acid

4-methyl-2-[(4-methylphenoxy)methyl]pentanoic acid (PubChem CID 117242212) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is 4-methyl-2-[(4-methylphenoxy)methyl]pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-[(4-methylphenoxy)methyl]pentanoic acid
PubChem CID117242212
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name4-methyl-2-[(4-methylphenoxy)methyl]pentanoic acid
SMILESCc1ccc(OCC(CC(C)C)C(=O)O)cc1
InChIInChI=1S/C14H20O3/c1-10(2)8-12(14(15)16)9-17-13-6-4-11(3)5-7-13/h4-7,10,12H,8-9H2,1-3H3,(H,15,16)
InChIKeyCPQVNIPAWXWHBM-UHFFFAOYSA-N
XLogP3.12
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4-methoxyphenoxy)methyl]-4-methylpentanoic acid
CID 117242245
2-chloro-3-(4-methylphenoxy)propanoic acid
CID 22378514
(4-methylphenyl)-[4-(2-methylpropoxy)phenyl]methanone
CID 786610
methyl 2-[(4-methoxyphenoxy)methyl]-4-methylpentanoate
CID 117242247
(2R)-2-amino-4-methyl-N-[1-(4-methylphenoxy)propan-2-yl]pentanamide
CID 104903220
2-[(2-bromophenoxy)methyl]-4-methylpentanoic acid
CID 117242120
3-methyl-2-[1-(4-methylphenoxy)propan-2-ylamino]butanoic acid
CID 103242905
4-methyl-2-[(4-methylphenoxy)methyl]pentan-1-amine
CID 117241951
methyl 4-methyl-2-[(3-methylphenoxy)methyl]pentanoate
CID 117242158
2-(5-methylfuran-2-yl)-3-(4-methylphenoxy)propanoic acid
CID 117241071
N-(1-amino-4-methylpentan-2-yl)-2-(4-methylphenoxy)acetamide
CID 119585848
2-[2-(1-carboxy-3-methylbutyl)-4-(2-methylpropoxy)phenyl]-4-methylpentanoic acid
CID 150500133

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(4-methylphenoxy)methyl]pentanoic acid?
The IUPAC name of 4-methyl-2-[(4-methylphenoxy)methyl]pentanoic acid (CID 117242212) is 4-methyl-2-[(4-methylphenoxy)methyl]pentanoic acid.
What is the SMILES notation for 4-methyl-2-[(4-methylphenoxy)methyl]pentanoic acid?
The canonical SMILES for 4-methyl-2-[(4-methylphenoxy)methyl]pentanoic acid is Cc1ccc(OCC(CC(C)C)C(=O)O)cc1.
What is the InChIKey of 4-methyl-2-[(4-methylphenoxy)methyl]pentanoic acid?
The InChIKey is CPQVNIPAWXWHBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3/c1-10(2)8-12(14(15)16)9-17-13-6-4-11(3)5-7-13/h4-7,10,12H,8-9H2,1-3H3,(H,15,16).
What are the key properties of 4-methyl-2-[(4-methylphenoxy)methyl]pentanoic acid?
4-methyl-2-[(4-methylphenoxy)methyl]pentanoic acid has a molecular weight of 236.31 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(4-methylphenoxy)methyl]pentanoic acid is sourced from PubChem (CID 117242212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).