9-[3-tert-butyl-2-(8-carboxyoctyl)phenyl]nonanoic acid

C28H46O4 — CID 151072261

IUPAC9-[3-tert-butyl-2-(8-carboxyoctyl)phenyl]nonanoic acid
SMILESCC(C)(C)c1cccc(CCCCCCCCC(=O)O)c1CCCCCCCCC(=O)O
InChIInChI=1S/C28H46O4/c1-28(2,3)25-20-16-18-23(17-12-8-4-6-10-14-21-26(29)30)24(25)19-13-9-5-7-11-15-22-27(31)32/h16,18,20H,4-15,17,19,21-22H2,1-3H3,(H,29,30)(H,31,32)
InChIKeyMIJOQHGCOAFNFJ-UHFFFAOYSA-N
MW446.67 g/mol
LogP7.70
Rot. Bonds18

About 9-[3-tert-butyl-2-(8-carboxyoctyl)phenyl]nonanoic acid

9-[3-tert-butyl-2-(8-carboxyoctyl)phenyl]nonanoic acid (PubChem CID 151072261) has the molecular formula C28H46O4 and a molecular weight of 446.67 g/mol. Its IUPAC name is 9-[3-tert-butyl-2-(8-carboxyoctyl)phenyl]nonanoic acid.

Molecular Properties

Compound Name9-[3-tert-butyl-2-(8-carboxyoctyl)phenyl]nonanoic acid
PubChem CID151072261
Molecular FormulaC28H46O4
Molecular Weight446.67 g/mol
Exact Mass446.34
IUPAC Name9-[3-tert-butyl-2-(8-carboxyoctyl)phenyl]nonanoic acid
SMILESCC(C)(C)c1cccc(CCCCCCCCC(=O)O)c1CCCCCCCCC(=O)O
InChIInChI=1S/C28H46O4/c1-28(2,3)25-20-16-18-23(17-12-8-4-6-10-14-21-26(29)30)24(25)19-13-9-5-7-11-15-22-27(31)32/h16,18,20H,4-15,17,19,21-22H2,1-3H3,(H,29,30)(H,31,32)
InChIKeyMIJOQHGCOAFNFJ-UHFFFAOYSA-N
XLogP7.70
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.67
LogP ≤ 57.70
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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Frequently Asked Questions

What is the IUPAC name of 9-[3-tert-butyl-2-(8-carboxyoctyl)phenyl]nonanoic acid?
The IUPAC name of 9-[3-tert-butyl-2-(8-carboxyoctyl)phenyl]nonanoic acid (CID 151072261) is 9-[3-tert-butyl-2-(8-carboxyoctyl)phenyl]nonanoic acid.
What is the SMILES notation for 9-[3-tert-butyl-2-(8-carboxyoctyl)phenyl]nonanoic acid?
The canonical SMILES for 9-[3-tert-butyl-2-(8-carboxyoctyl)phenyl]nonanoic acid is CC(C)(C)c1cccc(CCCCCCCCC(=O)O)c1CCCCCCCCC(=O)O.
What is the InChIKey of 9-[3-tert-butyl-2-(8-carboxyoctyl)phenyl]nonanoic acid?
The InChIKey is MIJOQHGCOAFNFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46O4/c1-28(2,3)25-20-16-18-23(17-12-8-4-6-10-14-21-26(29)30)24(25)19-13-9-5-7-11-15-22-27(31)32/h16,18,20H,4-15,17,19,21-22H2,1-3H3,(H,29,30)(H,31,32).
What are the key properties of 9-[3-tert-butyl-2-(8-carboxyoctyl)phenyl]nonanoic acid?
9-[3-tert-butyl-2-(8-carboxyoctyl)phenyl]nonanoic acid has a molecular weight of 446.67 g/mol, XLogP of 7.70, 18 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-tert-butyl-2-(8-carboxyoctyl)phenyl]nonanoic acid is sourced from PubChem (CID 151072261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).