10-[2-(9-carboxynonyl)-3-pentylphenyl]decanoic acid

C31H52O4 — CID 152622243

IUPAC10-[2-(9-carboxynonyl)-3-pentylphenyl]decanoic acid
SMILESCCCCCc1cccc(CCCCCCCCCC(=O)O)c1CCCCCCCCCC(=O)O
InChIInChI=1S/C31H52O4/c1-2-3-14-20-27-22-19-23-28(21-15-10-6-4-8-12-17-25-30(32)33)29(27)24-16-11-7-5-9-13-18-26-31(34)35/h19,22-23H,2-18,20-21,24-26H2,1H3,(H,32,33)(H,34,35)
InChIKeyZBTNTTZNSUUONG-UHFFFAOYSA-N
MW488.75 g/mol
LogP8.92
Rot. Bonds24

About 10-[2-(9-carboxynonyl)-3-pentylphenyl]decanoic acid

10-[2-(9-carboxynonyl)-3-pentylphenyl]decanoic acid (PubChem CID 152622243) has the molecular formula C31H52O4 and a molecular weight of 488.75 g/mol. Its IUPAC name is 10-[2-(9-carboxynonyl)-3-pentylphenyl]decanoic acid.

Molecular Properties

Compound Name10-[2-(9-carboxynonyl)-3-pentylphenyl]decanoic acid
PubChem CID152622243
Molecular FormulaC31H52O4
Molecular Weight488.75 g/mol
Exact Mass488.39
IUPAC Name10-[2-(9-carboxynonyl)-3-pentylphenyl]decanoic acid
SMILESCCCCCc1cccc(CCCCCCCCCC(=O)O)c1CCCCCCCCCC(=O)O
InChIInChI=1S/C31H52O4/c1-2-3-14-20-27-22-19-23-28(21-15-10-6-4-8-12-17-25-30(32)33)29(27)24-16-11-7-5-9-13-18-26-31(34)35/h19,22-23H,2-18,20-21,24-26H2,1H3,(H,32,33)(H,34,35)
InChIKeyZBTNTTZNSUUONG-UHFFFAOYSA-N
XLogP8.92
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.75
LogP ≤ 58.92
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

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CID 151550347
10-[2-(9-carboxynonyl)-3-hexoxyphenyl]decanoic acid
CID 151006342
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CID 90987509
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CID 175505104
1-ethyl-2,3-dihexadecylbenzene
CID 154356590
1,2-dibutyl-3-dodecylbenzene
CID 91050964
2-butyl-1,3-di(tetracosyl)benzene
CID 91602515
sulfuric acid;1,2,3-trihexadecylbenzene
CID 172861060
sulfuric acid;1,2,3-trioctylbenzene
CID 172814095
1-dodecyl-2-pentyl-3-propylbenzene
CID 91255551
9-[3-tert-butyl-2-(8-carboxyoctyl)phenyl]nonanoic acid
CID 151072261

Frequently Asked Questions

What is the IUPAC name of 10-[2-(9-carboxynonyl)-3-pentylphenyl]decanoic acid?
The IUPAC name of 10-[2-(9-carboxynonyl)-3-pentylphenyl]decanoic acid (CID 152622243) is 10-[2-(9-carboxynonyl)-3-pentylphenyl]decanoic acid.
What is the SMILES notation for 10-[2-(9-carboxynonyl)-3-pentylphenyl]decanoic acid?
The canonical SMILES for 10-[2-(9-carboxynonyl)-3-pentylphenyl]decanoic acid is CCCCCc1cccc(CCCCCCCCCC(=O)O)c1CCCCCCCCCC(=O)O.
What is the InChIKey of 10-[2-(9-carboxynonyl)-3-pentylphenyl]decanoic acid?
The InChIKey is ZBTNTTZNSUUONG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H52O4/c1-2-3-14-20-27-22-19-23-28(21-15-10-6-4-8-12-17-25-30(32)33)29(27)24-16-11-7-5-9-13-18-26-31(34)35/h19,22-23H,2-18,20-21,24-26H2,1H3,(H,32,33)(H,34,35).
What are the key properties of 10-[2-(9-carboxynonyl)-3-pentylphenyl]decanoic acid?
10-[2-(9-carboxynonyl)-3-pentylphenyl]decanoic acid has a molecular weight of 488.75 g/mol, XLogP of 8.92, 24 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[2-(9-carboxynonyl)-3-pentylphenyl]decanoic acid is sourced from PubChem (CID 152622243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).