5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoic acid

C15H22O3 — CID 3463

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IUPAC5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoic acid
SMILESCc1ccc(C)c(OCCCC(C)(C)C(=O)O)c1
InChIInChI=1S/C15H22O3/c1-11-6-7-12(2)13(10-11)18-9-5-8-15(3,4)14(16)17/h6-7,10H,5,8-9H2,1-4H3,(H,16,17)
InChIKeyHEMJJKBWTPKOJG-UHFFFAOYSA-N
MW250.34 g/mol
LogP3.57
Rot. Bonds6

About 5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoic acid

5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoic acid (PubChem CID 3463) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is 5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoic acid.

Molecular Properties

Compound Name5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoic acid
PubChem CID3463
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoic acid
SMILESCc1ccc(C)c(OCCCC(C)(C)C(=O)O)c1
InChIInChI=1S/C15H22O3/c1-11-6-7-12(2)13(10-11)18-9-5-8-15(3,4)14(16)17/h6-7,10H,5,8-9H2,1-4H3,(H,16,17)
InChIKeyHEMJJKBWTPKOJG-UHFFFAOYSA-N
XLogP3.57
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 ≤ 53.57
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

(3-Methoxyphenyl)acetic acid
CID 15719
Pentanoic acid, 5,5'-((1,1'-biphenyl)-2,5-diylbis(oxy))bis(2,2-dimethyl-
CID 127627
3-(4-Propoxyphenyl)propanoic acid
CID 2255935
3-(m-Methoxyphenyl)propionic acid
CID 66336
Benzenepropanoic acid, 2,5-dimethoxy-
CID 66343
Butanoic acid, 3-methyl-, 5-methyl-2-(1-methylethyl)phenyl ester
CID 155224
2-(4-Ethoxyphenyl)-2-methylpropanoic acid
CID 11218028
trans-Pseudoisoeugenyl 2-methylbutyrate
CID 14056365
1-(3-Butoxyphenyl)cyclopentanecarboxylic acid
CID 595010
Thymyl isobutyrate
CID 228738
4-(3-Methylphenoxy)butanoic acid
CID 1622624
3-(o-Methoxyphenyl)propionic acid
CID 80652

Frequently Asked Questions

What is the IUPAC name of 5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoic acid?
The IUPAC name of 5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoic acid (CID 3463) is 5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoic acid.
What is the SMILES notation for 5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoic acid?
The canonical SMILES for 5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoic acid is Cc1ccc(C)c(OCCCC(C)(C)C(=O)O)c1.
What is the InChIKey of 5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoic acid?
The InChIKey is HEMJJKBWTPKOJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c1-11-6-7-12(2)13(10-11)18-9-5-8-15(3,4)14(16)17/h6-7,10H,5,8-9H2,1-4H3,(H,16,17).
What are the key properties of 5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoic acid?
5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoic acid has a molecular weight of 250.34 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoic acid is sourced from PubChem (CID 3463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).