2-[2-(2,2-dihexadecoxyethoxy)ethoxycarbonyl]benzoic acid

C44H78O7 — CID 139794002

IUPAC2-[2-(2,2-dihexadecoxyethoxy)ethoxycarbonyl]benzoic acid
SMILESCCCCCCCCCCCCCCCCOC(COCCOC(=O)c1ccccc1C(=O)O)OCCCCCCCCCCCCCCCC
InChIInChI=1S/C44H78O7/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31-35-49-42(39-48-37-38-51-44(47)41-34-30-29-33-40(41)43(45)46)50-36-32-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29-30,33-34,42H,3-28,31-32,35-39H2,1-2H3,(H,45,46)
InChIKeyVWDUMJXVNRQZPA-UHFFFAOYSA-N
MW719.10 g/mol
LogP12.88
Rot. Bonds39

About 2-[2-(2,2-dihexadecoxyethoxy)ethoxycarbonyl]benzoic acid

2-[2-(2,2-dihexadecoxyethoxy)ethoxycarbonyl]benzoic acid (PubChem CID 139794002) has the molecular formula C44H78O7 and a molecular weight of 719.10 g/mol. Its IUPAC name is 2-[2-(2,2-dihexadecoxyethoxy)ethoxycarbonyl]benzoic acid.

Molecular Properties

Compound Name2-[2-(2,2-dihexadecoxyethoxy)ethoxycarbonyl]benzoic acid
PubChem CID139794002
Molecular FormulaC44H78O7
Molecular Weight719.10 g/mol
Exact Mass718.57
IUPAC Name2-[2-(2,2-dihexadecoxyethoxy)ethoxycarbonyl]benzoic acid
SMILESCCCCCCCCCCCCCCCCOC(COCCOC(=O)c1ccccc1C(=O)O)OCCCCCCCCCCCCCCCC
InChIInChI=1S/C44H78O7/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31-35-49-42(39-48-37-38-51-44(47)41-34-30-29-33-40(41)43(45)46)50-36-32-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29-30,33-34,42H,3-28,31-32,35-39H2,1-2H3,(H,45,46)
InChIKeyVWDUMJXVNRQZPA-UHFFFAOYSA-N
XLogP12.88
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds39
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.10
LogP ≤ 512.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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
benzene;ditridecyl benzene-1,2-dicarboxylate
CID 141316421
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
diicosyl benzene-1,2-dicarboxylate
CID 22491819
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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,2-dihexadecoxyethoxy)ethoxycarbonyl]benzoic acid?
The IUPAC name of 2-[2-(2,2-dihexadecoxyethoxy)ethoxycarbonyl]benzoic acid (CID 139794002) is 2-[2-(2,2-dihexadecoxyethoxy)ethoxycarbonyl]benzoic acid.
What is the SMILES notation for 2-[2-(2,2-dihexadecoxyethoxy)ethoxycarbonyl]benzoic acid?
The canonical SMILES for 2-[2-(2,2-dihexadecoxyethoxy)ethoxycarbonyl]benzoic acid is CCCCCCCCCCCCCCCCOC(COCCOC(=O)c1ccccc1C(=O)O)OCCCCCCCCCCCCCCCC.
What is the InChIKey of 2-[2-(2,2-dihexadecoxyethoxy)ethoxycarbonyl]benzoic acid?
The InChIKey is VWDUMJXVNRQZPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H78O7/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31-35-49-42(39-48-37-38-51-44(47)41-34-30-29-33-40(41)43(45)46)50-36-32-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29-30,33-34,42H,3-28,31-32,35-39H2,1-2H3,(H,45,46).
What are the key properties of 2-[2-(2,2-dihexadecoxyethoxy)ethoxycarbonyl]benzoic acid?
2-[2-(2,2-dihexadecoxyethoxy)ethoxycarbonyl]benzoic acid has a molecular weight of 719.10 g/mol, XLogP of 12.88, 39 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,2-dihexadecoxyethoxy)ethoxycarbonyl]benzoic acid is sourced from PubChem (CID 139794002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).