7-(2-tert-butyl-4-chlorophenoxy)heptanoic acid

C17H25ClO3 — CID 57447300

IUPAC7-(2-tert-butyl-4-chlorophenoxy)heptanoic acid
SMILESCC(C)(C)c1cc(Cl)ccc1OCCCCCCC(=O)O
InChIInChI=1S/C17H25ClO3/c1-17(2,3)14-12-13(18)9-10-15(14)21-11-7-5-4-6-8-16(19)20/h9-10,12H,4-8,11H2,1-3H3,(H,19,20)
InChIKeyWILYQPHCMRMJCA-UHFFFAOYSA-N
MW312.84 g/mol
LogP5.05
Rot. Bonds8

About 7-(2-tert-butyl-4-chlorophenoxy)heptanoic acid

7-(2-tert-butyl-4-chlorophenoxy)heptanoic acid (PubChem CID 57447300) has the molecular formula C17H25ClO3 and a molecular weight of 312.84 g/mol. Its IUPAC name is 7-(2-tert-butyl-4-chlorophenoxy)heptanoic acid.

Molecular Properties

Compound Name7-(2-tert-butyl-4-chlorophenoxy)heptanoic acid
PubChem CID57447300
Molecular FormulaC17H25ClO3
Molecular Weight312.84 g/mol
Exact Mass312.15
IUPAC Name7-(2-tert-butyl-4-chlorophenoxy)heptanoic acid
SMILESCC(C)(C)c1cc(Cl)ccc1OCCCCCCC(=O)O
InChIInChI=1S/C17H25ClO3/c1-17(2,3)14-12-13(18)9-10-15(14)21-11-7-5-4-6-8-16(19)20/h9-10,12H,4-8,11H2,1-3H3,(H,19,20)
InChIKeyWILYQPHCMRMJCA-UHFFFAOYSA-N
XLogP5.05
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.84
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 7-(2-tert-butyl-4-chlorophenoxy)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

N-tert-butyl-4-(2-tert-butyl-4-chlorophenoxy)butan-1-amine
CID 2297519
N'-[4-(2-tert-butyl-4-chlorophenoxy)butyl]ethane-1,2-diamine
CID 2296670
1-[4-(2-tert-butyl-4-chlorophenoxy)butyl]-4-methylpiperazine
CID 2299696
N-[3-(2-tert-butyl-4-chlorophenoxy)propyl]-2-methylpropan-2-amine
CID 2298399
2-(2-tert-butyl-4-chlorophenoxy)ethyl-dimethylazanium
CID 7413417
3-(2-tert-butyl-4-methoxyphenoxy)propanoic acid
CID 16771116
7-(2-chloro-5-methylphenoxy)heptanoic acid
CID 39369862
5-(2-fluoro-5-propan-2-ylphenoxy)pentanoic acid
CID 59134726
6-[2-chloro-4-(3,4-dichlorophenyl)phenoxy]hexanoic acid
CID 69049805
3-(2-tert-butyl-4-chlorophenoxy)-N-(2-methoxyethyl)propan-1-amine
CID 2299839
(2-tert-butylphenyl) 4-(2,4-dichlorophenoxy)butanoate
CID 19184255
5-(4-chloro-2-cyclohexylphenoxy)pentanoic acid
CID 43351580

Frequently Asked Questions

What is the IUPAC name of 7-(2-tert-butyl-4-chlorophenoxy)heptanoic acid?
The IUPAC name of 7-(2-tert-butyl-4-chlorophenoxy)heptanoic acid (CID 57447300) is 7-(2-tert-butyl-4-chlorophenoxy)heptanoic acid.
What is the SMILES notation for 7-(2-tert-butyl-4-chlorophenoxy)heptanoic acid?
The canonical SMILES for 7-(2-tert-butyl-4-chlorophenoxy)heptanoic acid is CC(C)(C)c1cc(Cl)ccc1OCCCCCCC(=O)O.
What is the InChIKey of 7-(2-tert-butyl-4-chlorophenoxy)heptanoic acid?
The InChIKey is WILYQPHCMRMJCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClO3/c1-17(2,3)14-12-13(18)9-10-15(14)21-11-7-5-4-6-8-16(19)20/h9-10,12H,4-8,11H2,1-3H3,(H,19,20).
What are the key properties of 7-(2-tert-butyl-4-chlorophenoxy)heptanoic acid?
7-(2-tert-butyl-4-chlorophenoxy)heptanoic acid has a molecular weight of 312.84 g/mol, XLogP of 5.05, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-tert-butyl-4-chlorophenoxy)heptanoic acid is sourced from PubChem (CID 57447300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).