2-[2-[2-(2-octoxyethoxy)ethoxy]ethoxycarbonyl]benzoic acid

C22H34O7 — CID 141493838

IUPAC2-[2-[2-(2-octoxyethoxy)ethoxy]ethoxycarbonyl]benzoic acid
SMILESCCCCCCCCOCCOCCOCCOC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C22H34O7/c1-2-3-4-5-6-9-12-26-13-14-27-15-16-28-17-18-29-22(25)20-11-8-7-10-19(20)21(23)24/h7-8,10-11H,2-6,9,12-18H2,1H3,(H,23,24)
InChIKeyAVGQMAYNPVJBBW-UHFFFAOYSA-N
MW410.51 g/mol
LogP3.95
Rot. Bonds18

About 2-[2-[2-(2-octoxyethoxy)ethoxy]ethoxycarbonyl]benzoic acid

2-[2-[2-(2-octoxyethoxy)ethoxy]ethoxycarbonyl]benzoic acid (PubChem CID 141493838) has the molecular formula C22H34O7 and a molecular weight of 410.51 g/mol. Its IUPAC name is 2-[2-[2-(2-octoxyethoxy)ethoxy]ethoxycarbonyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[2-(2-octoxyethoxy)ethoxy]ethoxycarbonyl]benzoic acid
PubChem CID141493838
Molecular FormulaC22H34O7
Molecular Weight410.51 g/mol
Exact Mass410.23
IUPAC Name2-[2-[2-(2-octoxyethoxy)ethoxy]ethoxycarbonyl]benzoic acid
SMILESCCCCCCCCOCCOCCOCCOC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C22H34O7/c1-2-3-4-5-6-9-12-26-13-14-27-15-16-28-17-18-29-22(25)20-11-8-7-10-19(20)21(23)24/h7-8,10-11H,2-6,9,12-18H2,1H3,(H,23,24)
InChIKeyAVGQMAYNPVJBBW-UHFFFAOYSA-N
XLogP3.95
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethene;2-octoxycarbonylbenzoic acid
CID 157320546
benzene;ditridecyl benzene-1,2-dicarboxylate
CID 141316421
2-[2-(2,2-dihexadecoxyethoxy)ethoxycarbonyl]benzoic acid
CID 139794002
2-nonoxyethyl 2-methylbenzoate
CID 140608638
1-O-decyl 2-O-[2-(2-hydroxyethoxy)ethyl] benzene-1,2-dicarboxylate
CID 170841279
2-[2-(2-oxononadecoxy)ethoxycarbonyl]benzoic acid
CID 166965159
benzene;dioctyl benzene-1,2-dicarboxylate;zinc
CID 174864297
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
didecyl benzene-1,2-dicarboxylate;ditridecyl benzene-1,2-dicarboxylate
CID 88778936
ditridecyl benzene-1,2-dicarboxylate
CID 8379

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(2-octoxyethoxy)ethoxy]ethoxycarbonyl]benzoic acid?
The IUPAC name of 2-[2-[2-(2-octoxyethoxy)ethoxy]ethoxycarbonyl]benzoic acid (CID 141493838) is 2-[2-[2-(2-octoxyethoxy)ethoxy]ethoxycarbonyl]benzoic acid.
What is the SMILES notation for 2-[2-[2-(2-octoxyethoxy)ethoxy]ethoxycarbonyl]benzoic acid?
The canonical SMILES for 2-[2-[2-(2-octoxyethoxy)ethoxy]ethoxycarbonyl]benzoic acid is CCCCCCCCOCCOCCOCCOC(=O)c1ccccc1C(=O)O.
What is the InChIKey of 2-[2-[2-(2-octoxyethoxy)ethoxy]ethoxycarbonyl]benzoic acid?
The InChIKey is AVGQMAYNPVJBBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O7/c1-2-3-4-5-6-9-12-26-13-14-27-15-16-28-17-18-29-22(25)20-11-8-7-10-19(20)21(23)24/h7-8,10-11H,2-6,9,12-18H2,1H3,(H,23,24).
What are the key properties of 2-[2-[2-(2-octoxyethoxy)ethoxy]ethoxycarbonyl]benzoic acid?
2-[2-[2-(2-octoxyethoxy)ethoxy]ethoxycarbonyl]benzoic acid has a molecular weight of 410.51 g/mol, XLogP of 3.95, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(2-octoxyethoxy)ethoxy]ethoxycarbonyl]benzoic acid is sourced from PubChem (CID 141493838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).