2-(4-ethoxy-3-methylphenyl)-4-methylpentanoic acid

C15H22O3 — CID 112518760

IUPAC2-(4-ethoxy-3-methylphenyl)-4-methylpentanoic acid
SMILESCCOc1ccc(C(CC(C)C)C(=O)O)cc1C
InChIInChI=1S/C15H22O3/c1-5-18-14-7-6-12(9-11(14)4)13(15(16)17)8-10(2)3/h6-7,9-10,13H,5,8H2,1-4H3,(H,16,17)
InChIKeyCVDJWVRSOUIFQL-UHFFFAOYSA-N
MW250.34 g/mol
LogP3.61
Rot. Bonds6

About 2-(4-ethoxy-3-methylphenyl)-4-methylpentanoic acid

2-(4-ethoxy-3-methylphenyl)-4-methylpentanoic acid (PubChem CID 112518760) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is 2-(4-ethoxy-3-methylphenyl)-4-methylpentanoic acid.

Molecular Properties

Compound Name2-(4-ethoxy-3-methylphenyl)-4-methylpentanoic acid
PubChem CID112518760
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name2-(4-ethoxy-3-methylphenyl)-4-methylpentanoic acid
SMILESCCOc1ccc(C(CC(C)C)C(=O)O)cc1C
InChIInChI=1S/C15H22O3/c1-5-18-14-7-6-12(9-11(14)4)13(15(16)17)8-10(2)3/h6-7,9-10,13H,5,8H2,1-4H3,(H,16,17)
InChIKeyCVDJWVRSOUIFQL-UHFFFAOYSA-N
XLogP3.61
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-ethoxy-2,5-dimethylphenyl)-4-methylpentanoic acid
CID 112509429
2-chloro-2-(4-ethoxy-3-methylphenyl)acetic acid
CID 82288310
3-(4-ethoxy-3-methylphenyl)butanoic acid
CID 82286931
3-(3-ethoxy-4-hydroxyphenyl)-2-(4-ethoxy-3-methylphenyl)propanoic acid
CID 83954170
2,4-diamino-4-(4-ethoxy-3-methylphenyl)butanoic acid
CID 116942673
2-(4-ethoxy-3-methylphenyl)-3-(2-fluorophenyl)propanoic acid
CID 83950993
2-[amino-(4-ethoxy-3-methylphenyl)methyl]-3-methylbutanoic acid
CID 116945196
3-(3-chlorophenyl)-2-(4-ethoxy-3-methylphenyl)propanoic acid
CID 83955946
ethyl 2-amino-2-(4-ethoxy-3-methylphenyl)acetate
CID 116947153
1-amino-1-(4-ethoxy-3-methylphenyl)propan-2-one
CID 116859676
3-(4-ethoxyphenyl)-2-(3-methyl-4-propoxyphenyl)propanoic acid
CID 83950412
2-(3,4-diethoxyphenyl)butanedioic acid
CID 4917876

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxy-3-methylphenyl)-4-methylpentanoic acid?
The IUPAC name of 2-(4-ethoxy-3-methylphenyl)-4-methylpentanoic acid (CID 112518760) is 2-(4-ethoxy-3-methylphenyl)-4-methylpentanoic acid.
What is the SMILES notation for 2-(4-ethoxy-3-methylphenyl)-4-methylpentanoic acid?
The canonical SMILES for 2-(4-ethoxy-3-methylphenyl)-4-methylpentanoic acid is CCOc1ccc(C(CC(C)C)C(=O)O)cc1C.
What is the InChIKey of 2-(4-ethoxy-3-methylphenyl)-4-methylpentanoic acid?
The InChIKey is CVDJWVRSOUIFQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c1-5-18-14-7-6-12(9-11(14)4)13(15(16)17)8-10(2)3/h6-7,9-10,13H,5,8H2,1-4H3,(H,16,17).
What are the key properties of 2-(4-ethoxy-3-methylphenyl)-4-methylpentanoic acid?
2-(4-ethoxy-3-methylphenyl)-4-methylpentanoic acid has a molecular weight of 250.34 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxy-3-methylphenyl)-4-methylpentanoic acid is sourced from PubChem (CID 112518760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).