7-(2-chloro-5-methylphenoxy)heptanoic acid

C14H19ClO3 — CID 39369862

IUPAC7-(2-chloro-5-methylphenoxy)heptanoic acid
SMILESCc1ccc(Cl)c(OCCCCCCC(=O)O)c1
InChIInChI=1S/C14H19ClO3/c1-11-7-8-12(15)13(10-11)18-9-5-3-2-4-6-14(16)17/h7-8,10H,2-6,9H2,1H3,(H,16,17)
InChIKeyCSMWNGBKZCVPLG-UHFFFAOYSA-N
MW270.76 g/mol
LogP4.06
Rot. Bonds8

About 7-(2-chloro-5-methylphenoxy)heptanoic acid

7-(2-chloro-5-methylphenoxy)heptanoic acid (PubChem CID 39369862) has the molecular formula C14H19ClO3 and a molecular weight of 270.76 g/mol. Its IUPAC name is 7-(2-chloro-5-methylphenoxy)heptanoic acid.

Molecular Properties

Compound Name7-(2-chloro-5-methylphenoxy)heptanoic acid
PubChem CID39369862
Molecular FormulaC14H19ClO3
Molecular Weight270.76 g/mol
Exact Mass270.10
IUPAC Name7-(2-chloro-5-methylphenoxy)heptanoic acid
SMILESCc1ccc(Cl)c(OCCCCCCC(=O)O)c1
InChIInChI=1S/C14H19ClO3/c1-11-7-8-12(15)13(10-11)18-9-5-3-2-4-6-14(16)17/h7-8,10H,2-6,9H2,1H3,(H,16,17)
InChIKeyCSMWNGBKZCVPLG-UHFFFAOYSA-N
XLogP4.06
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.76
LogP ≤ 54.06
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

7-(2,5-dimethylphenoxy)heptanoic acid
CID 39353078
5-(2-chloro-5-methylphenoxy)pentanehydrazide
CID 63576775
1-(2-chloro-5-methylphenoxy)-4-methylpentan-3-one
CID 92931877
6-[2-chloro-4-(3,4-dichlorophenyl)phenoxy]hexanoic acid
CID 69049805
5-(2-chloro-5-methylphenoxy)-N-methylpentan-1-amine
CID 62485519
3-(2-chloro-5-methylphenoxy)-1-cyclopropylpropan-1-one
CID 92931184
bis(2-chloro-5-methylphenyl) hexanedioate
CID 91704940
4-(2-chloro-5-methylphenoxy)-1-(4-fluorophenyl)butan-1-one
CID 60642957
5-(4-methyl-2-sulfamoylphenoxy)pentanoic acid
CID 43342428
N-[2-(2-chloro-5-methylphenoxy)ethyl]butan-1-amine;oxalic acid
CID 44782341
dodecanedioic acid;1,4-xylene
CID 66586315
1-chloro-4-methyl-2-(3-methylsulfonylpropoxy)benzene
CID 71879390

Frequently Asked Questions

What is the IUPAC name of 7-(2-chloro-5-methylphenoxy)heptanoic acid?
The IUPAC name of 7-(2-chloro-5-methylphenoxy)heptanoic acid (CID 39369862) is 7-(2-chloro-5-methylphenoxy)heptanoic acid.
What is the SMILES notation for 7-(2-chloro-5-methylphenoxy)heptanoic acid?
The canonical SMILES for 7-(2-chloro-5-methylphenoxy)heptanoic acid is Cc1ccc(Cl)c(OCCCCCCC(=O)O)c1.
What is the InChIKey of 7-(2-chloro-5-methylphenoxy)heptanoic acid?
The InChIKey is CSMWNGBKZCVPLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClO3/c1-11-7-8-12(15)13(10-11)18-9-5-3-2-4-6-14(16)17/h7-8,10H,2-6,9H2,1H3,(H,16,17).
What are the key properties of 7-(2-chloro-5-methylphenoxy)heptanoic acid?
7-(2-chloro-5-methylphenoxy)heptanoic acid has a molecular weight of 270.76 g/mol, XLogP of 4.06, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-chloro-5-methylphenoxy)heptanoic acid is sourced from PubChem (CID 39369862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).