2-acetyl-9-(2-chloro-4-methoxyphenoxy)nonanoic acid

C18H25ClO5 — CID 70611457

IUPAC2-acetyl-9-(2-chloro-4-methoxyphenoxy)nonanoic acid
SMILESCOc1ccc(OCCCCCCCC(C(C)=O)C(=O)O)c(Cl)c1
InChIInChI=1S/C18H25ClO5/c1-13(20)15(18(21)22)8-6-4-3-5-7-11-24-17-10-9-14(23-2)12-16(17)19/h9-10,12,15H,3-8,11H2,1-2H3,(H,21,22)
InChIKeyDJPXXDPDRYVLDL-UHFFFAOYSA-N
MW356.85 g/mol
LogP4.36
Rot. Bonds12

About 2-acetyl-9-(2-chloro-4-methoxyphenoxy)nonanoic acid

2-acetyl-9-(2-chloro-4-methoxyphenoxy)nonanoic acid (PubChem CID 70611457) has the molecular formula C18H25ClO5 and a molecular weight of 356.85 g/mol. Its IUPAC name is 2-acetyl-9-(2-chloro-4-methoxyphenoxy)nonanoic acid.

Molecular Properties

Compound Name2-acetyl-9-(2-chloro-4-methoxyphenoxy)nonanoic acid
PubChem CID70611457
Molecular FormulaC18H25ClO5
Molecular Weight356.85 g/mol
Exact Mass356.14
IUPAC Name2-acetyl-9-(2-chloro-4-methoxyphenoxy)nonanoic acid
SMILESCOc1ccc(OCCCCCCCC(C(C)=O)C(=O)O)c(Cl)c1
InChIInChI=1S/C18H25ClO5/c1-13(20)15(18(21)22)8-6-4-3-5-7-11-24-17-10-9-14(23-2)12-16(17)19/h9-10,12,15H,3-8,11H2,1-2H3,(H,21,22)
InChIKeyDJPXXDPDRYVLDL-UHFFFAOYSA-N
XLogP4.36
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.85
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-[6-(2-chloro-4-methoxyphenoxy)hexyl]pyrrolidine
CID 18921937
4-[6-(2-chloro-4-hydroxyphenoxy)hexyl]heptane-3,5-dione
CID 514066
2-(2-chloro-4-methoxyphenoxy)ethanamine;hydrochloride
CID 171150550
1-[5-(2-chloro-4-methoxyphenoxy)pentyl]imidazole
CID 18921807
1-[7-(2-chloro-4-methoxyphenoxy)heptyl]imidazole
CID 19378833
2-[7-(2-chloro-4-methoxyphenoxy)heptyl]-1H-imidazole
CID 18921827
[1-[6-(2-chloro-4-methoxyphenoxy)hexyl]imidazol-2-yl]methanol
CID 19378825
1-[3-[5-(2-chloro-4-methoxyphenoxy)pentoxy]phenyl]-1-sulfanylurea
CID 87759179
1-O-(2-chloro-4-methoxyphenyl) 3-O-hexyl 2,2-diethylpropanedioate
CID 91705513
8-(4-methoxyphenoxy)-2-methyloctanoic acid
CID 10221340
3-chloro-4-(4-methoxybutoxy)benzoic acid
CID 104646800
2-[3-(2-chlorophenoxy)propyl]propanedioic acid
CID 174289413

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-9-(2-chloro-4-methoxyphenoxy)nonanoic acid?
The IUPAC name of 2-acetyl-9-(2-chloro-4-methoxyphenoxy)nonanoic acid (CID 70611457) is 2-acetyl-9-(2-chloro-4-methoxyphenoxy)nonanoic acid.
What is the SMILES notation for 2-acetyl-9-(2-chloro-4-methoxyphenoxy)nonanoic acid?
The canonical SMILES for 2-acetyl-9-(2-chloro-4-methoxyphenoxy)nonanoic acid is COc1ccc(OCCCCCCCC(C(C)=O)C(=O)O)c(Cl)c1.
What is the InChIKey of 2-acetyl-9-(2-chloro-4-methoxyphenoxy)nonanoic acid?
The InChIKey is DJPXXDPDRYVLDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClO5/c1-13(20)15(18(21)22)8-6-4-3-5-7-11-24-17-10-9-14(23-2)12-16(17)19/h9-10,12,15H,3-8,11H2,1-2H3,(H,21,22).
What are the key properties of 2-acetyl-9-(2-chloro-4-methoxyphenoxy)nonanoic acid?
2-acetyl-9-(2-chloro-4-methoxyphenoxy)nonanoic acid has a molecular weight of 356.85 g/mol, XLogP of 4.36, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-9-(2-chloro-4-methoxyphenoxy)nonanoic acid is sourced from PubChem (CID 70611457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).