2-(8-phenyloctyl)propanedioic acid

C17H24O4 — CID 20544236

IUPAC2-(8-phenyloctyl)propanedioic acid
SMILESO=C(O)C(CCCCCCCCc1ccccc1)C(=O)O
InChIInChI=1S/C17H24O4/c18-16(19)15(17(20)21)13-9-4-2-1-3-6-10-14-11-7-5-8-12-14/h5,7-8,11-12,15H,1-4,6,9-10,13H2,(H,18,19)(H,20,21)
InChIKeyFPVWJRHFWBMLPI-UHFFFAOYSA-N
MW292.37 g/mol
LogP3.75
Rot. Bonds11

About 2-(8-phenyloctyl)propanedioic acid

2-(8-phenyloctyl)propanedioic acid (PubChem CID 20544236) has the molecular formula C17H24O4 and a molecular weight of 292.37 g/mol. Its IUPAC name is 2-(8-phenyloctyl)propanedioic acid.

Molecular Properties

Compound Name2-(8-phenyloctyl)propanedioic acid
PubChem CID20544236
Molecular FormulaC17H24O4
Molecular Weight292.37 g/mol
Exact Mass292.17
IUPAC Name2-(8-phenyloctyl)propanedioic acid
SMILESO=C(O)C(CCCCCCCCc1ccccc1)C(=O)O
InChIInChI=1S/C17H24O4/c18-16(19)15(17(20)21)13-9-4-2-1-3-6-10-14-11-7-5-8-12-14/h5,7-8,11-12,15H,1-4,6,9-10,13H2,(H,18,19)(H,20,21)
InChIKeyFPVWJRHFWBMLPI-UHFFFAOYSA-N
XLogP3.75
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.37
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-benzoyl-11-phenylundecanoic acid
CID 54512178
(2S)-2-ethoxycarbonyl-10-phenyldecanoic acid
CID 129394808
2-amino-7-phenylheptanoic acid
CID 85132413
2-[4-(4-chlorophenyl)butyl]propanedioic acid
CID 135387064
7-phenyl-2-propan-2-ylheptanoic acid
CID 15660880
2-nitroso-6-phenylhexanoic acid
CID 57068529
(2R)-2-benzyl-6-phenylhexanoic acid
CID 131720158
15-phenylpentadecane-1,1-diol
CID 139927269
diethyl 2-(4-phenylbutyl)propanedioate
CID 10661321
2-butan-2-yloxycarbonyl-7-phenylheptanoic acid
CID 70548779
6-phenyl-2-(sulfanylmethyl)hexanoic acid
CID 10900700
2-hydroxy-8-phenyloctanamide
CID 66822616

Frequently Asked Questions

What is the IUPAC name of 2-(8-phenyloctyl)propanedioic acid?
The IUPAC name of 2-(8-phenyloctyl)propanedioic acid (CID 20544236) is 2-(8-phenyloctyl)propanedioic acid.
What is the SMILES notation for 2-(8-phenyloctyl)propanedioic acid?
The canonical SMILES for 2-(8-phenyloctyl)propanedioic acid is O=C(O)C(CCCCCCCCc1ccccc1)C(=O)O.
What is the InChIKey of 2-(8-phenyloctyl)propanedioic acid?
The InChIKey is FPVWJRHFWBMLPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O4/c18-16(19)15(17(20)21)13-9-4-2-1-3-6-10-14-11-7-5-8-12-14/h5,7-8,11-12,15H,1-4,6,9-10,13H2,(H,18,19)(H,20,21).
What are the key properties of 2-(8-phenyloctyl)propanedioic acid?
2-(8-phenyloctyl)propanedioic acid has a molecular weight of 292.37 g/mol, XLogP of 3.75, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-phenyloctyl)propanedioic acid is sourced from PubChem (CID 20544236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).