7-(2-methylphenoxy)heptanoic acid

C14H20O3 — CID 92930643

IUPAC7-(2-methylphenoxy)heptanoic acid
SMILESCc1ccccc1OCCCCCCC(=O)O
InChIInChI=1S/C14H20O3/c1-12-8-5-6-9-13(12)17-11-7-3-2-4-10-14(15)16/h5-6,8-9H,2-4,7,10-11H2,1H3,(H,15,16)
InChIKeyUKSANTDSIZRJBH-UHFFFAOYSA-N
MW236.31 g/mol
LogP3.41
Rot. Bonds8

About 7-(2-methylphenoxy)heptanoic acid

7-(2-methylphenoxy)heptanoic acid (PubChem CID 92930643) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is 7-(2-methylphenoxy)heptanoic acid.

Molecular Properties

Compound Name7-(2-methylphenoxy)heptanoic acid
PubChem CID92930643
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name7-(2-methylphenoxy)heptanoic acid
SMILESCc1ccccc1OCCCCCCC(=O)O
InChIInChI=1S/C14H20O3/c1-12-8-5-6-9-13(12)17-11-7-3-2-4-10-14(15)16/h5-6,8-9H,2-4,7,10-11H2,1H3,(H,15,16)
InChIKeyUKSANTDSIZRJBH-UHFFFAOYSA-N
XLogP3.41
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 53.41
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

9-[2-(3-carboxypropoxy)phenoxy]nonanoic acid
CID 18795798
6-(2-fluoro-3-methylphenoxy)hexanoic acid
CID 107655017
11-[2-(3-carboxypropoxy)-6-methylphenoxy]undecanoic acid
CID 18796148
13-[2-(3-carboxypropoxy)-3-methylphenoxy]tridecanoic acid
CID 18795889
11-(2-methoxyphenoxy)undecanoic acid
CID 54541327
7-(2,5-dimethylphenoxy)heptanoic acid
CID 39353078
4-[3-(2-methylphenoxy)propanoylamino]butanoic acid
CID 43239219
5-(2-ethylphenoxy)pentanoic acid
CID 43351498
7-(2-bromophenoxy)heptanoic acid
CID 39423766
6-[2-(5-carboxypentoxy)anilino]hexanoic acid
CID 69475364
3-[2-[2-(2-methylphenoxy)ethoxy]phenyl]propanoic acid
CID 22683637
11-(2-methylphenoxy)undecan-1-ol
CID 123672662

Frequently Asked Questions

What is the IUPAC name of 7-(2-methylphenoxy)heptanoic acid?
The IUPAC name of 7-(2-methylphenoxy)heptanoic acid (CID 92930643) is 7-(2-methylphenoxy)heptanoic acid.
What is the SMILES notation for 7-(2-methylphenoxy)heptanoic acid?
The canonical SMILES for 7-(2-methylphenoxy)heptanoic acid is Cc1ccccc1OCCCCCCC(=O)O.
What is the InChIKey of 7-(2-methylphenoxy)heptanoic acid?
The InChIKey is UKSANTDSIZRJBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3/c1-12-8-5-6-9-13(12)17-11-7-3-2-4-10-14(15)16/h5-6,8-9H,2-4,7,10-11H2,1H3,(H,15,16).
What are the key properties of 7-(2-methylphenoxy)heptanoic acid?
7-(2-methylphenoxy)heptanoic acid has a molecular weight of 236.31 g/mol, XLogP of 3.41, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-methylphenoxy)heptanoic acid is sourced from PubChem (CID 92930643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).