8-[5-(1-phenylselanylhexyl)oxolan-2-yl]octanoic acid

C24H38O3Se — CID 10939370

IUPAC8-[5-(1-phenylselanylhexyl)oxolan-2-yl]octanoic acid
SMILESCCCCCC([Se]c1ccccc1)C1CCC(CCCCCCCC(=O)O)O1
InChIInChI=1S/C24H38O3Se/c1-2-3-8-16-23(28-21-14-10-7-11-15-21)22-19-18-20(27-22)13-9-5-4-6-12-17-24(25)26/h7,10-11,14-15,20,22-23H,2-6,8-9,12-13,16-19H2,1H3,(H,25,26)
InChIKeyVDZRKKUHCUPGHJ-UHFFFAOYSA-N
MW453.53 g/mol
LogP5.75
Rot. Bonds15

About 8-[5-(1-phenylselanylhexyl)oxolan-2-yl]octanoic acid

8-[5-(1-phenylselanylhexyl)oxolan-2-yl]octanoic acid (PubChem CID 10939370) has the molecular formula C24H38O3Se and a molecular weight of 453.53 g/mol. Its IUPAC name is 8-[5-(1-phenylselanylhexyl)oxolan-2-yl]octanoic acid.

Molecular Properties

Compound Name8-[5-(1-phenylselanylhexyl)oxolan-2-yl]octanoic acid
PubChem CID10939370
Molecular FormulaC24H38O3Se
Molecular Weight453.53 g/mol
Exact Mass454.20
IUPAC Name8-[5-(1-phenylselanylhexyl)oxolan-2-yl]octanoic acid
SMILESCCCCCC([Se]c1ccccc1)C1CCC(CCCCCCCC(=O)O)O1
InChIInChI=1S/C24H38O3Se/c1-2-3-8-16-23(28-21-14-10-7-11-15-21)22-19-18-20(27-22)13-9-5-4-6-12-17-24(25)26/h7,10-11,14-15,20,22-23H,2-6,8-9,12-13,16-19H2,1H3,(H,25,26)
InChIKeyVDZRKKUHCUPGHJ-UHFFFAOYSA-N
XLogP5.75
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.53
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

10-chloro-9-phenylselanyloctadecanoic acid
CID 102427331
5-hydroxy-6-phenylselanylhexacosanoic acid
CID 88711579
9-(2-hydroxy-3-nitrosopropoxy)-9-(5-pentyloxolan-2-yl)nonanoic acid;methanol
CID 143470708
methyl 9-hydroxy-9-(5-pentyloxolan-2-yl)nonanoate
CID 54270622
9-[(2S,3S)-3-heptyloxiran-2-yl]nonanoic acid
CID 98092610
iron;bis(8-(3-octyloxiran-2-yl)octanoic acid)
CID 153323059
5-[(2R,3S)-3-undecyloxiran-2-yl]pentanoic acid
CID 656738
11-phenyloctadecanoic acid
CID 101320092
6-phenyloctadecanoic acid
CID 56981512
7-(2-hydroxyphenyl)octadecanoic acid
CID 101311355
2-(5-decyloxolan-2-yl)acetic acid
CID 14377096
cobalt;octanoic acid;1,2-xylene
CID 175075701

Frequently Asked Questions

What is the IUPAC name of 8-[5-(1-phenylselanylhexyl)oxolan-2-yl]octanoic acid?
The IUPAC name of 8-[5-(1-phenylselanylhexyl)oxolan-2-yl]octanoic acid (CID 10939370) is 8-[5-(1-phenylselanylhexyl)oxolan-2-yl]octanoic acid.
What is the SMILES notation for 8-[5-(1-phenylselanylhexyl)oxolan-2-yl]octanoic acid?
The canonical SMILES for 8-[5-(1-phenylselanylhexyl)oxolan-2-yl]octanoic acid is CCCCCC([Se]c1ccccc1)C1CCC(CCCCCCCC(=O)O)O1.
What is the InChIKey of 8-[5-(1-phenylselanylhexyl)oxolan-2-yl]octanoic acid?
The InChIKey is VDZRKKUHCUPGHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O3Se/c1-2-3-8-16-23(28-21-14-10-7-11-15-21)22-19-18-20(27-22)13-9-5-4-6-12-17-24(25)26/h7,10-11,14-15,20,22-23H,2-6,8-9,12-13,16-19H2,1H3,(H,25,26).
What are the key properties of 8-[5-(1-phenylselanylhexyl)oxolan-2-yl]octanoic acid?
8-[5-(1-phenylselanylhexyl)oxolan-2-yl]octanoic acid has a molecular weight of 453.53 g/mol, XLogP of 5.75, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[5-(1-phenylselanylhexyl)oxolan-2-yl]octanoic acid is sourced from PubChem (CID 10939370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).