8-[(2-hydroxy-4-propan-2-ylbenzoyl)amino]octanoic acid

C18H27NO4 — CID 44538835

IUPAC8-[(2-hydroxy-4-propan-2-ylbenzoyl)amino]octanoic acid
SMILESCC(C)c1ccc(C(=O)NCCCCCCCC(=O)O)c(O)c1
InChIInChI=1S/C18H27NO4/c1-13(2)14-9-10-15(16(20)12-14)18(23)19-11-7-5-3-4-6-8-17(21)22/h9-10,12-13,20H,3-8,11H2,1-2H3,(H,19,23)(H,21,22)
InChIKeyODCVBDRDWJLBSG-UHFFFAOYSA-N
MW321.42 g/mol
LogP3.67
Rot. Bonds10

About 8-[(2-hydroxy-4-propan-2-ylbenzoyl)amino]octanoic acid

8-[(2-hydroxy-4-propan-2-ylbenzoyl)amino]octanoic acid (PubChem CID 44538835) has the molecular formula C18H27NO4 and a molecular weight of 321.42 g/mol. Its IUPAC name is 8-[(2-hydroxy-4-propan-2-ylbenzoyl)amino]octanoic acid.

Molecular Properties

Compound Name8-[(2-hydroxy-4-propan-2-ylbenzoyl)amino]octanoic acid
PubChem CID44538835
Molecular FormulaC18H27NO4
Molecular Weight321.42 g/mol
Exact Mass321.19
IUPAC Name8-[(2-hydroxy-4-propan-2-ylbenzoyl)amino]octanoic acid
SMILESCC(C)c1ccc(C(=O)NCCCCCCCC(=O)O)c(O)c1
InChIInChI=1S/C18H27NO4/c1-13(2)14-9-10-15(16(20)12-14)18(23)19-11-7-5-3-4-6-8-17(21)22/h9-10,12-13,20H,3-8,11H2,1-2H3,(H,19,23)(H,21,22)
InChIKeyODCVBDRDWJLBSG-UHFFFAOYSA-N
XLogP3.67
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[(2-hydroxy-4-propan-2-ylbenzoyl)amino]octanoic acid?
The IUPAC name of 8-[(2-hydroxy-4-propan-2-ylbenzoyl)amino]octanoic acid (CID 44538835) is 8-[(2-hydroxy-4-propan-2-ylbenzoyl)amino]octanoic acid.
What is the SMILES notation for 8-[(2-hydroxy-4-propan-2-ylbenzoyl)amino]octanoic acid?
The canonical SMILES for 8-[(2-hydroxy-4-propan-2-ylbenzoyl)amino]octanoic acid is CC(C)c1ccc(C(=O)NCCCCCCCC(=O)O)c(O)c1.
What is the InChIKey of 8-[(2-hydroxy-4-propan-2-ylbenzoyl)amino]octanoic acid?
The InChIKey is ODCVBDRDWJLBSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO4/c1-13(2)14-9-10-15(16(20)12-14)18(23)19-11-7-5-3-4-6-8-17(21)22/h9-10,12-13,20H,3-8,11H2,1-2H3,(H,19,23)(H,21,22).
What are the key properties of 8-[(2-hydroxy-4-propan-2-ylbenzoyl)amino]octanoic acid?
8-[(2-hydroxy-4-propan-2-ylbenzoyl)amino]octanoic acid has a molecular weight of 321.42 g/mol, XLogP of 3.67, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2-hydroxy-4-propan-2-ylbenzoyl)amino]octanoic acid is sourced from PubChem (CID 44538835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).