10-chloro-9-phenylselanyloctadecanoic acid

C24H39ClO2Se — CID 102427331

IUPAC10-chloro-9-phenylselanyloctadecanoic acid
SMILESCCCCCCCCC(Cl)C(CCCCCCCC(=O)O)[Se]c1ccccc1
InChIInChI=1S/C24H39ClO2Se/c1-2-3-4-5-7-13-18-22(25)23(28-21-16-11-10-12-17-21)19-14-8-6-9-15-20-24(26)27/h10-12,16-17,22-23H,2-9,13-15,18-20H2,1H3,(H,26,27)
InChIKeyBPAUCUYNKKDFAS-UHFFFAOYSA-N
MW473.99 g/mol
LogP6.98
Rot. Bonds18

About 10-chloro-9-phenylselanyloctadecanoic acid

10-chloro-9-phenylselanyloctadecanoic acid (PubChem CID 102427331) has the molecular formula C24H39ClO2Se and a molecular weight of 473.99 g/mol. Its IUPAC name is 10-chloro-9-phenylselanyloctadecanoic acid.

Molecular Properties

Compound Name10-chloro-9-phenylselanyloctadecanoic acid
PubChem CID102427331
Molecular FormulaC24H39ClO2Se
Molecular Weight473.99 g/mol
Exact Mass474.18
IUPAC Name10-chloro-9-phenylselanyloctadecanoic acid
SMILESCCCCCCCCC(Cl)C(CCCCCCCC(=O)O)[Se]c1ccccc1
InChIInChI=1S/C24H39ClO2Se/c1-2-3-4-5-7-13-18-22(25)23(28-21-16-11-10-12-17-21)19-14-8-6-9-15-20-24(26)27/h10-12,16-17,22-23H,2-9,13-15,18-20H2,1H3,(H,26,27)
InChIKeyBPAUCUYNKKDFAS-UHFFFAOYSA-N
XLogP6.98
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.99
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 10-chloro-9-phenylselanyloctadecanoic acid?
The IUPAC name of 10-chloro-9-phenylselanyloctadecanoic acid (CID 102427331) is 10-chloro-9-phenylselanyloctadecanoic acid.
What is the SMILES notation for 10-chloro-9-phenylselanyloctadecanoic acid?
The canonical SMILES for 10-chloro-9-phenylselanyloctadecanoic acid is CCCCCCCCC(Cl)C(CCCCCCCC(=O)O)[Se]c1ccccc1.
What is the InChIKey of 10-chloro-9-phenylselanyloctadecanoic acid?
The InChIKey is BPAUCUYNKKDFAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39ClO2Se/c1-2-3-4-5-7-13-18-22(25)23(28-21-16-11-10-12-17-21)19-14-8-6-9-15-20-24(26)27/h10-12,16-17,22-23H,2-9,13-15,18-20H2,1H3,(H,26,27).
What are the key properties of 10-chloro-9-phenylselanyloctadecanoic acid?
10-chloro-9-phenylselanyloctadecanoic acid has a molecular weight of 473.99 g/mol, XLogP of 6.98, 18 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 10-chloro-9-phenylselanyloctadecanoic acid is sourced from PubChem (CID 102427331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).