7-(2,5-dimethylphenoxy)heptanoic acid

C15H22O3 — CID 39353078

IUPAC7-(2,5-dimethylphenoxy)heptanoic acid
SMILESCc1ccc(C)c(OCCCCCCC(=O)O)c1
InChIInChI=1S/C15H22O3/c1-12-8-9-13(2)14(11-12)18-10-6-4-3-5-7-15(16)17/h8-9,11H,3-7,10H2,1-2H3,(H,16,17)
InChIKeyHRYJSMOUAMHSNJ-UHFFFAOYSA-N
MW250.34 g/mol
LogP3.72
Rot. Bonds8

About 7-(2,5-dimethylphenoxy)heptanoic acid

7-(2,5-dimethylphenoxy)heptanoic acid (PubChem CID 39353078) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is 7-(2,5-dimethylphenoxy)heptanoic acid.

Molecular Properties

Compound Name7-(2,5-dimethylphenoxy)heptanoic acid
PubChem CID39353078
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name7-(2,5-dimethylphenoxy)heptanoic acid
SMILESCc1ccc(C)c(OCCCCCCC(=O)O)c1
InChIInChI=1S/C15H22O3/c1-12-8-9-13(2)14(11-12)18-10-6-4-3-5-7-15(16)17/h8-9,11H,3-7,10H2,1-2H3,(H,16,17)
InChIKeyHRYJSMOUAMHSNJ-UHFFFAOYSA-N
XLogP3.72
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 ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 7-(2,5-dimethylphenoxy)heptanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(2,5-dimethylphenoxy)-2-oxohexanoic acid
CID 57182380
7-(2-chloro-5-methylphenoxy)heptanoic acid
CID 39369862
2-[5-(2,5-dimethylphenoxy)pentanoyl-methylamino]acetic acid
CID 119172218
3-[5-(2,5-dimethylphenoxy)pentanoyl-propan-2-ylamino]propanoic acid
CID 119207373
7-(2-methylphenoxy)heptanoic acid
CID 92930643
2-(5-chloropentoxy)-1,4-dimethylbenzene
CID 43168528
2-hexadecoxy-1,4-dimethylbenzene
CID 102286063
5-(2,5-dimethylphenoxy)-N-[2-(methylamino)ethyl]pentanamide
CID 119500786
1-[5-(2,5-dimethylphenoxy)pentanoylamino]-3-methylurea
CID 47897550
(2S)-2-[5-(2,5-dimethylphenoxy)pentanoylamino]-3-methylbutanoic acid
CID 119359679
1,4-dimethyl-2-pentoxybenzene
CID 59184214
3-(2,5-dimethylphenoxy)-N,N-dimethylpropanamide
CID 60637180

Frequently Asked Questions

What is the IUPAC name of 7-(2,5-dimethylphenoxy)heptanoic acid?
The IUPAC name of 7-(2,5-dimethylphenoxy)heptanoic acid (CID 39353078) is 7-(2,5-dimethylphenoxy)heptanoic acid.
What is the SMILES notation for 7-(2,5-dimethylphenoxy)heptanoic acid?
The canonical SMILES for 7-(2,5-dimethylphenoxy)heptanoic acid is Cc1ccc(C)c(OCCCCCCC(=O)O)c1.
What is the InChIKey of 7-(2,5-dimethylphenoxy)heptanoic acid?
The InChIKey is HRYJSMOUAMHSNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c1-12-8-9-13(2)14(11-12)18-10-6-4-3-5-7-15(16)17/h8-9,11H,3-7,10H2,1-2H3,(H,16,17).
What are the key properties of 7-(2,5-dimethylphenoxy)heptanoic acid?
7-(2,5-dimethylphenoxy)heptanoic acid has a molecular weight of 250.34 g/mol, XLogP of 3.72, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,5-dimethylphenoxy)heptanoic acid is sourced from PubChem (CID 39353078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).