1-iodosyl-5-octadec-7-enylnaphthalene-2-carboxylic acid

C29H41IO3 — CID 74043811

IUPAC1-iodosyl-5-octadec-7-enylnaphthalene-2-carboxylic acid
SMILESCCCCCCCCCCC=CCCCCCCc1cccc2c(I=O)c(C(=O)O)ccc12
InChIInChI=1S/C29H41IO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-24-20-18-21-26-25(24)22-23-27(29(31)32)28(26)30-33/h11-12,18,20-23H,2-10,13-17,19H2,1H3,(H,31,32)
InChIKeyJPVVGSLIXXAZKR-UHFFFAOYSA-N
MW564.55 g/mol
LogP9.60
Rot. Bonds18

About 1-iodosyl-5-octadec-7-enylnaphthalene-2-carboxylic acid

1-iodosyl-5-octadec-7-enylnaphthalene-2-carboxylic acid (PubChem CID 74043811) has the molecular formula C29H41IO3 and a molecular weight of 564.55 g/mol. Its IUPAC name is 1-iodosyl-5-octadec-7-enylnaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name1-iodosyl-5-octadec-7-enylnaphthalene-2-carboxylic acid
PubChem CID74043811
Molecular FormulaC29H41IO3
Molecular Weight564.55 g/mol
Exact Mass564.21
IUPAC Name1-iodosyl-5-octadec-7-enylnaphthalene-2-carboxylic acid
SMILESCCCCCCCCCCC=CCCCCCCc1cccc2c(I=O)c(C(=O)O)ccc12
InChIInChI=1S/C29H41IO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-24-20-18-21-26-25(24)22-23-27(29(31)32)28(26)30-33/h11-12,18,20-23H,2-10,13-17,19H2,1H3,(H,31,32)
InChIKeyJPVVGSLIXXAZKR-UHFFFAOYSA-N
XLogP9.60
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.55
LogP ≤ 59.60
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-iodosyl-3,5-dioctadecylnaphthalene-2-carboxylic acid
CID 23357498
1-[(E)-heptadec-10-enyl]naphthalene
CID 101307596
1-[(E)-pentadec-7-enyl]naphthalene
CID 101307533
1-[(E)-icos-9-enyl]naphthalene
CID 101307696
3-ethyl-2-octadec-9-enoxybenzoic acid
CID 70303755
4,9-dihexylpicene
CID 58426524
4,9-didodecylpicene
CID 58426566
1-[(E)-octadec-13-enyl]naphthalene
CID 101307634
1-[(E)-henicos-4-enyl]naphthalene
CID 101307724
1-[(E)-undec-6-enyl]naphthalene
CID 101304389
2-hydroxy-6-tridec-8-enylbenzoic acid
CID 73188302
3-hexyl-2-methoxybenzoic acid
CID 90189065

Frequently Asked Questions

What is the IUPAC name of 1-iodosyl-5-octadec-7-enylnaphthalene-2-carboxylic acid?
The IUPAC name of 1-iodosyl-5-octadec-7-enylnaphthalene-2-carboxylic acid (CID 74043811) is 1-iodosyl-5-octadec-7-enylnaphthalene-2-carboxylic acid.
What is the SMILES notation for 1-iodosyl-5-octadec-7-enylnaphthalene-2-carboxylic acid?
The canonical SMILES for 1-iodosyl-5-octadec-7-enylnaphthalene-2-carboxylic acid is CCCCCCCCCCC=CCCCCCCc1cccc2c(I=O)c(C(=O)O)ccc12.
What is the InChIKey of 1-iodosyl-5-octadec-7-enylnaphthalene-2-carboxylic acid?
The InChIKey is JPVVGSLIXXAZKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41IO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-24-20-18-21-26-25(24)22-23-27(29(31)32)28(26)30-33/h11-12,18,20-23H,2-10,13-17,19H2,1H3,(H,31,32).
What are the key properties of 1-iodosyl-5-octadec-7-enylnaphthalene-2-carboxylic acid?
1-iodosyl-5-octadec-7-enylnaphthalene-2-carboxylic acid has a molecular weight of 564.55 g/mol, XLogP of 9.60, 18 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodosyl-5-octadec-7-enylnaphthalene-2-carboxylic acid is sourced from PubChem (CID 74043811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).