2-[2-(2-octoxy-2-oxoacetyl)phenyl]acetic acid

C18H24O5 — CID 71519162

IUPAC2-[2-(2-octoxy-2-oxoacetyl)phenyl]acetic acid
SMILESCCCCCCCCOC(=O)C(=O)c1ccccc1CC(=O)O
InChIInChI=1S/C18H24O5/c1-2-3-4-5-6-9-12-23-18(22)17(21)15-11-8-7-10-14(15)13-16(19)20/h7-8,10-11H,2-6,9,12-13H2,1H3,(H,19,20)
InChIKeyNMEBUIDLKXFIDT-UHFFFAOYSA-N
MW320.38 g/mol
LogP3.40
Rot. Bonds11

About 2-[2-(2-octoxy-2-oxoacetyl)phenyl]acetic acid

2-[2-(2-octoxy-2-oxoacetyl)phenyl]acetic acid (PubChem CID 71519162) has the molecular formula C18H24O5 and a molecular weight of 320.38 g/mol. Its IUPAC name is 2-[2-(2-octoxy-2-oxoacetyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-(2-octoxy-2-oxoacetyl)phenyl]acetic acid
PubChem CID71519162
Molecular FormulaC18H24O5
Molecular Weight320.38 g/mol
Exact Mass320.16
IUPAC Name2-[2-(2-octoxy-2-oxoacetyl)phenyl]acetic acid
SMILESCCCCCCCCOC(=O)C(=O)c1ccccc1CC(=O)O
InChIInChI=1S/C18H24O5/c1-2-3-4-5-6-9-12-23-18(22)17(21)15-11-8-7-10-14(15)13-16(19)20/h7-8,10-11H,2-6,9,12-13H2,1H3,(H,19,20)
InChIKeyNMEBUIDLKXFIDT-UHFFFAOYSA-N
XLogP3.40
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.38
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

hexyl 2-[2-(diethylamino)phenyl]-2-oxoacetate
CID 175091697
benzene;ditridecyl benzene-1,2-dicarboxylate
CID 141316421
benzene;dioctyl benzene-1,2-dicarboxylate;zinc
CID 174864297
diicosyl benzene-1,2-dicarboxylate
CID 22491819
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599
1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6423379
2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423391
ditridecyl benzene-1,2-dicarboxylate
CID 8379
didecyl benzene-1,2-dicarboxylate;ditridecyl benzene-1,2-dicarboxylate
CID 88778936
2-O-decyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423868
octyl 2-propylbenzoate
CID 20558589
diundecyl benzene-1,2-dicarboxylate;hexanedioic acid
CID 67928271

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-octoxy-2-oxoacetyl)phenyl]acetic acid?
The IUPAC name of 2-[2-(2-octoxy-2-oxoacetyl)phenyl]acetic acid (CID 71519162) is 2-[2-(2-octoxy-2-oxoacetyl)phenyl]acetic acid.
What is the SMILES notation for 2-[2-(2-octoxy-2-oxoacetyl)phenyl]acetic acid?
The canonical SMILES for 2-[2-(2-octoxy-2-oxoacetyl)phenyl]acetic acid is CCCCCCCCOC(=O)C(=O)c1ccccc1CC(=O)O.
What is the InChIKey of 2-[2-(2-octoxy-2-oxoacetyl)phenyl]acetic acid?
The InChIKey is NMEBUIDLKXFIDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O5/c1-2-3-4-5-6-9-12-23-18(22)17(21)15-11-8-7-10-14(15)13-16(19)20/h7-8,10-11H,2-6,9,12-13H2,1H3,(H,19,20).
What are the key properties of 2-[2-(2-octoxy-2-oxoacetyl)phenyl]acetic acid?
2-[2-(2-octoxy-2-oxoacetyl)phenyl]acetic acid has a molecular weight of 320.38 g/mol, XLogP of 3.40, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-octoxy-2-oxoacetyl)phenyl]acetic acid is sourced from PubChem (CID 71519162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).