2-[2-(2-oxononadecoxy)ethoxycarbonyl]benzoic acid

C29H46O6 — CID 166965159

IUPAC2-[2-(2-oxononadecoxy)ethoxycarbonyl]benzoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)COCCOC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C29H46O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-25(30)24-34-22-23-35-29(33)27-21-18-17-20-26(27)28(31)32/h17-18,20-21H,2-16,19,22-24H2,1H3,(H,31,32)
InChIKeyJCINZZNXLMCQLP-UHFFFAOYSA-N
MW490.68 g/mol
LogP7.39
Rot. Bonds23

About 2-[2-(2-oxononadecoxy)ethoxycarbonyl]benzoic acid

2-[2-(2-oxononadecoxy)ethoxycarbonyl]benzoic acid (PubChem CID 166965159) has the molecular formula C29H46O6 and a molecular weight of 490.68 g/mol. Its IUPAC name is 2-[2-(2-oxononadecoxy)ethoxycarbonyl]benzoic acid.

Molecular Properties

Compound Name2-[2-(2-oxononadecoxy)ethoxycarbonyl]benzoic acid
PubChem CID166965159
Molecular FormulaC29H46O6
Molecular Weight490.68 g/mol
Exact Mass490.33
IUPAC Name2-[2-(2-oxononadecoxy)ethoxycarbonyl]benzoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)COCCOC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C29H46O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-25(30)24-34-22-23-35-29(33)27-21-18-17-20-26(27)28(31)32/h17-18,20-21H,2-16,19,22-24H2,1H3,(H,31,32)
InChIKeyJCINZZNXLMCQLP-UHFFFAOYSA-N
XLogP7.39
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.68
LogP ≤ 57.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[2-(2-octoxyethoxy)ethoxy]ethoxycarbonyl]benzoic acid
CID 141493838
ethene;2-octoxycarbonylbenzoic acid
CID 157320546
2-[2-(2,2-dihexadecoxyethoxy)ethoxycarbonyl]benzoic acid
CID 139794002
2-butoxycarbonylbenzoic acid;hydrate
CID 141267368
benzene;ditridecyl benzene-1,2-dicarboxylate
CID 141316421
diundecyl benzene-1,2-dicarboxylate;hexanedioic acid
CID 67928271
bis(2-O-(3-methylbutyl) 1-O-pentyl benzene-1,2-dicarboxylate);phthalic acid
CID 175367471
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
diicosyl benzene-1,2-dicarboxylate
CID 22491819
didecyl benzene-1,2-dicarboxylate;ditridecyl benzene-1,2-dicarboxylate
CID 88778936

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-oxononadecoxy)ethoxycarbonyl]benzoic acid?
The IUPAC name of 2-[2-(2-oxononadecoxy)ethoxycarbonyl]benzoic acid (CID 166965159) is 2-[2-(2-oxononadecoxy)ethoxycarbonyl]benzoic acid.
What is the SMILES notation for 2-[2-(2-oxononadecoxy)ethoxycarbonyl]benzoic acid?
The canonical SMILES for 2-[2-(2-oxononadecoxy)ethoxycarbonyl]benzoic acid is CCCCCCCCCCCCCCCCCC(=O)COCCOC(=O)c1ccccc1C(=O)O.
What is the InChIKey of 2-[2-(2-oxononadecoxy)ethoxycarbonyl]benzoic acid?
The InChIKey is JCINZZNXLMCQLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-25(30)24-34-22-23-35-29(33)27-21-18-17-20-26(27)28(31)32/h17-18,20-21H,2-16,19,22-24H2,1H3,(H,31,32).
What are the key properties of 2-[2-(2-oxononadecoxy)ethoxycarbonyl]benzoic acid?
2-[2-(2-oxononadecoxy)ethoxycarbonyl]benzoic acid has a molecular weight of 490.68 g/mol, XLogP of 7.39, 23 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-oxononadecoxy)ethoxycarbonyl]benzoic acid is sourced from PubChem (CID 166965159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).