2-[2-(4-carboxyoctan-4-yl)phenyl]-2-propylhexanoic acid

C24H38O4 — CID 158765235

IUPAC2-[2-(4-carboxyoctan-4-yl)phenyl]-2-propylhexanoic acid
SMILESCCCCC(CCC)(C(=O)O)c1ccccc1C(CCC)(CCCC)C(=O)O
InChIInChI=1S/C24H38O4/c1-5-9-17-23(15-7-3,21(25)26)19-13-11-12-14-20(19)24(16-8-4,22(27)28)18-10-6-2/h11-14H,5-10,15-18H2,1-4H3,(H,25,26)(H,27,28)
InChIKeyIPEDBAHJSOACRG-UHFFFAOYSA-N
MW390.56 g/mol
LogP6.31
Rot. Bonds14

About 2-[2-(4-carboxyoctan-4-yl)phenyl]-2-propylhexanoic acid

2-[2-(4-carboxyoctan-4-yl)phenyl]-2-propylhexanoic acid (PubChem CID 158765235) has the molecular formula C24H38O4 and a molecular weight of 390.56 g/mol. Its IUPAC name is 2-[2-(4-carboxyoctan-4-yl)phenyl]-2-propylhexanoic acid.

Molecular Properties

Compound Name2-[2-(4-carboxyoctan-4-yl)phenyl]-2-propylhexanoic acid
PubChem CID158765235
Molecular FormulaC24H38O4
Molecular Weight390.56 g/mol
Exact Mass390.28
IUPAC Name2-[2-(4-carboxyoctan-4-yl)phenyl]-2-propylhexanoic acid
SMILESCCCCC(CCC)(C(=O)O)c1ccccc1C(CCC)(CCCC)C(=O)O
InChIInChI=1S/C24H38O4/c1-5-9-17-23(15-7-3,21(25)26)19-13-11-12-14-20(19)24(16-8-4,22(27)28)18-10-6-2/h11-14H,5-10,15-18H2,1-4H3,(H,25,26)(H,27,28)
InChIKeyIPEDBAHJSOACRG-UHFFFAOYSA-N
XLogP6.31
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.56
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-carboxyoctan-4-yl)phenyl]-2-propylhexanoic acid?
The IUPAC name of 2-[2-(4-carboxyoctan-4-yl)phenyl]-2-propylhexanoic acid (CID 158765235) is 2-[2-(4-carboxyoctan-4-yl)phenyl]-2-propylhexanoic acid.
What is the SMILES notation for 2-[2-(4-carboxyoctan-4-yl)phenyl]-2-propylhexanoic acid?
The canonical SMILES for 2-[2-(4-carboxyoctan-4-yl)phenyl]-2-propylhexanoic acid is CCCCC(CCC)(C(=O)O)c1ccccc1C(CCC)(CCCC)C(=O)O.
What is the InChIKey of 2-[2-(4-carboxyoctan-4-yl)phenyl]-2-propylhexanoic acid?
The InChIKey is IPEDBAHJSOACRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O4/c1-5-9-17-23(15-7-3,21(25)26)19-13-11-12-14-20(19)24(16-8-4,22(27)28)18-10-6-2/h11-14H,5-10,15-18H2,1-4H3,(H,25,26)(H,27,28).
What are the key properties of 2-[2-(4-carboxyoctan-4-yl)phenyl]-2-propylhexanoic acid?
2-[2-(4-carboxyoctan-4-yl)phenyl]-2-propylhexanoic acid has a molecular weight of 390.56 g/mol, XLogP of 6.31, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-carboxyoctan-4-yl)phenyl]-2-propylhexanoic acid is sourced from PubChem (CID 158765235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).