5-[2-(8-phenyloctyl)phenyl]nonanedioic acid

C29H40O4 — CID 57285894

IUPAC5-[2-(8-phenyloctyl)phenyl]nonanedioic acid
SMILESO=C(O)CCCC(CCCC(=O)O)c1ccccc1CCCCCCCCc1ccccc1
InChIInChI=1S/C29H40O4/c30-28(31)22-12-19-26(20-13-23-29(32)33)27-21-11-10-18-25(27)17-9-4-2-1-3-6-14-24-15-7-5-8-16-24/h5,7-8,10-11,15-16,18,21,26H,1-4,6,9,12-14,17,19-20,22-23H2,(H,30,31)(H,32,33)
InChIKeyDSUISTMMEODUBE-UHFFFAOYSA-N
MW452.64 g/mol
LogP7.41
Rot. Bonds18

About 5-[2-(8-phenyloctyl)phenyl]nonanedioic acid

5-[2-(8-phenyloctyl)phenyl]nonanedioic acid (PubChem CID 57285894) has the molecular formula C29H40O4 and a molecular weight of 452.64 g/mol. Its IUPAC name is 5-[2-(8-phenyloctyl)phenyl]nonanedioic acid.

Molecular Properties

Compound Name5-[2-(8-phenyloctyl)phenyl]nonanedioic acid
PubChem CID57285894
Molecular FormulaC29H40O4
Molecular Weight452.64 g/mol
Exact Mass452.29
IUPAC Name5-[2-(8-phenyloctyl)phenyl]nonanedioic acid
SMILESO=C(O)CCCC(CCCC(=O)O)c1ccccc1CCCCCCCCc1ccccc1
InChIInChI=1S/C29H40O4/c30-28(31)22-12-19-26(20-13-23-29(32)33)27-21-11-10-18-25(27)17-9-4-2-1-3-6-14-24-15-7-5-8-16-24/h5,7-8,10-11,15-16,18,21,26H,1-4,6,9,12-14,17,19-20,22-23H2,(H,30,31)(H,32,33)
InChIKeyDSUISTMMEODUBE-UHFFFAOYSA-N
XLogP7.41
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.64
LogP ≤ 57.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

15-phenylpentadecanoic acid
CID 2737151
sodium;hydride;15-phenylpentadecanoic acid;selane
CID 174846933
sodium;hydride;12-phenyldodecanoic acid;selane
CID 174847736
4-(2-propan-2-ylphenyl)butanoic acid
CID 58591852
disodium bis((2S,3R)-3-(2-carboxyethylsulfanyl)-2-hydroxy-3-[2-(8-phenyloctyl)phenyl]propanoate)
CID 139612522
2-[2-(4-carboxybutyl)phenyl]pentanoic acid
CID 139936646
16-(2-hydroxyphenyl)hexadecanoic acid
CID 118366934
5-phenylnonanedioic acid
CID 54103206
2-[2-(3-phenylpropyl)phenyl]acetic acid
CID 23284627
[1-(2-pentylphenyl)-9-phenylnonyl] hydrogen carbonate
CID 67178814
[1-(2-butylphenyl)-8-phenyloctyl] hydrogen carbonate
CID 67182432
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;18-phenyloctadecanoic acid
CID 68846605

Frequently Asked Questions

What is the IUPAC name of 5-[2-(8-phenyloctyl)phenyl]nonanedioic acid?
The IUPAC name of 5-[2-(8-phenyloctyl)phenyl]nonanedioic acid (CID 57285894) is 5-[2-(8-phenyloctyl)phenyl]nonanedioic acid.
What is the SMILES notation for 5-[2-(8-phenyloctyl)phenyl]nonanedioic acid?
The canonical SMILES for 5-[2-(8-phenyloctyl)phenyl]nonanedioic acid is O=C(O)CCCC(CCCC(=O)O)c1ccccc1CCCCCCCCc1ccccc1.
What is the InChIKey of 5-[2-(8-phenyloctyl)phenyl]nonanedioic acid?
The InChIKey is DSUISTMMEODUBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40O4/c30-28(31)22-12-19-26(20-13-23-29(32)33)27-21-11-10-18-25(27)17-9-4-2-1-3-6-14-24-15-7-5-8-16-24/h5,7-8,10-11,15-16,18,21,26H,1-4,6,9,12-14,17,19-20,22-23H2,(H,30,31)(H,32,33).
What are the key properties of 5-[2-(8-phenyloctyl)phenyl]nonanedioic acid?
5-[2-(8-phenyloctyl)phenyl]nonanedioic acid has a molecular weight of 452.64 g/mol, XLogP of 7.41, 18 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(8-phenyloctyl)phenyl]nonanedioic acid is sourced from PubChem (CID 57285894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).