1-iodosyl-3,5-dioctadecylnaphthalene-2-carboxylic acid

C47H79IO3 — CID 23357498

IUPAC1-iodosyl-3,5-dioctadecylnaphthalene-2-carboxylic acid
SMILESCCCCCCCCCCCCCCCCCCc1cc2c(CCCCCCCCCCCCCCCCCC)cccc2c(I=O)c1C(=O)O
InChIInChI=1S/C47H79IO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-41-38-35-39-43-44(41)40-42(45(47(49)50)46(43)48-51)37-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35,38-40H,3-34,36-37H2,1-2H3,(H,49,50)
InChIKeyFWEWOYWXOXWDIS-UHFFFAOYSA-N
MW819.05 g/mol
LogP16.63
Rot. Bonds36

About 1-iodosyl-3,5-dioctadecylnaphthalene-2-carboxylic acid

1-iodosyl-3,5-dioctadecylnaphthalene-2-carboxylic acid (PubChem CID 23357498) has the molecular formula C47H79IO3 and a molecular weight of 819.05 g/mol. Its IUPAC name is 1-iodosyl-3,5-dioctadecylnaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name1-iodosyl-3,5-dioctadecylnaphthalene-2-carboxylic acid
PubChem CID23357498
Molecular FormulaC47H79IO3
Molecular Weight819.05 g/mol
Exact Mass818.51
IUPAC Name1-iodosyl-3,5-dioctadecylnaphthalene-2-carboxylic acid
SMILESCCCCCCCCCCCCCCCCCCc1cc2c(CCCCCCCCCCCCCCCCCC)cccc2c(I=O)c1C(=O)O
InChIInChI=1S/C47H79IO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-41-38-35-39-43-44(41)40-42(45(47(49)50)46(43)48-51)37-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35,38-40H,3-34,36-37H2,1-2H3,(H,49,50)
InChIKeyFWEWOYWXOXWDIS-UHFFFAOYSA-N
XLogP16.63
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds36
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.05
LogP ≤ 516.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-iodosyl-5-octadec-7-enylnaphthalene-2-carboxylic acid
CID 74043811
2-hydroxy-6-octylbenzoic acid
CID 14298684
2-dodecyl-6-hydroxybenzoic acid
CID 10244659
3,5-dioctadecylnaphthalene-2-carboxylic acid
CID 142668924
3-dodecylphthalic acid
CID 19855185
3-tetradecylphthalic acid
CID 22912670
2-hydroxy-6-(12-oxoheptadecyl)benzoic acid
CID 146683504
2-decyl-6-methoxybenzoic acid
CID 20757679
sodium 2-carboxy-3-tetradecylphenolate
CID 101311322
3-hexadecyl-2-hydroxynaphthalene-1-carboxylic acid
CID 21475806
2-carbamoyl-6-octadecylbenzoic acid
CID 69046892
3-hexyl-2-methoxybenzoic acid
CID 90189065

Frequently Asked Questions

What is the IUPAC name of 1-iodosyl-3,5-dioctadecylnaphthalene-2-carboxylic acid?
The IUPAC name of 1-iodosyl-3,5-dioctadecylnaphthalene-2-carboxylic acid (CID 23357498) is 1-iodosyl-3,5-dioctadecylnaphthalene-2-carboxylic acid.
What is the SMILES notation for 1-iodosyl-3,5-dioctadecylnaphthalene-2-carboxylic acid?
The canonical SMILES for 1-iodosyl-3,5-dioctadecylnaphthalene-2-carboxylic acid is CCCCCCCCCCCCCCCCCCc1cc2c(CCCCCCCCCCCCCCCCCC)cccc2c(I=O)c1C(=O)O.
What is the InChIKey of 1-iodosyl-3,5-dioctadecylnaphthalene-2-carboxylic acid?
The InChIKey is FWEWOYWXOXWDIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H79IO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-41-38-35-39-43-44(41)40-42(45(47(49)50)46(43)48-51)37-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35,38-40H,3-34,36-37H2,1-2H3,(H,49,50).
What are the key properties of 1-iodosyl-3,5-dioctadecylnaphthalene-2-carboxylic acid?
1-iodosyl-3,5-dioctadecylnaphthalene-2-carboxylic acid has a molecular weight of 819.05 g/mol, XLogP of 16.63, 36 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodosyl-3,5-dioctadecylnaphthalene-2-carboxylic acid is sourced from PubChem (CID 23357498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).