2,7-dimethyl-2-(3-methylphenyl)-7-(2-oxo-1,3-oxazolidin-5-yl)octanoic acid

C20H29NO4 — CID 171078731

IUPAC2,7-dimethyl-2-(3-methylphenyl)-7-(2-oxo-1,3-oxazolidin-5-yl)octanoic acid
SMILESCc1cccc(C(C)(CCCCC(C)(C)C2CNC(=O)O2)C(=O)O)c1
InChIInChI=1S/C20H29NO4/c1-14-8-7-9-15(12-14)20(4,17(22)23)11-6-5-10-19(2,3)16-13-21-18(24)25-16/h7-9,12,16H,5-6,10-11,13H2,1-4H3,(H,21,24)(H,22,23)
InChIKeyDTHNCXSYGHZTEQ-UHFFFAOYSA-N
MW347.45 g/mol
LogP4.03
Rot. Bonds8

About 2,7-dimethyl-2-(3-methylphenyl)-7-(2-oxo-1,3-oxazolidin-5-yl)octanoic acid

2,7-dimethyl-2-(3-methylphenyl)-7-(2-oxo-1,3-oxazolidin-5-yl)octanoic acid (PubChem CID 171078731) has the molecular formula C20H29NO4 and a molecular weight of 347.45 g/mol. Its IUPAC name is 2,7-dimethyl-2-(3-methylphenyl)-7-(2-oxo-1,3-oxazolidin-5-yl)octanoic acid.

Molecular Properties

Compound Name2,7-dimethyl-2-(3-methylphenyl)-7-(2-oxo-1,3-oxazolidin-5-yl)octanoic acid
PubChem CID171078731
Molecular FormulaC20H29NO4
Molecular Weight347.45 g/mol
Exact Mass347.21
IUPAC Name2,7-dimethyl-2-(3-methylphenyl)-7-(2-oxo-1,3-oxazolidin-5-yl)octanoic acid
SMILESCc1cccc(C(C)(CCCCC(C)(C)C2CNC(=O)O2)C(=O)O)c1
InChIInChI=1S/C20H29NO4/c1-14-8-7-9-15(12-14)20(4,17(22)23)11-6-5-10-19(2,3)16-13-21-18(24)25-16/h7-9,12,16H,5-6,10-11,13H2,1-4H3,(H,21,24)(H,22,23)
InChIKeyDTHNCXSYGHZTEQ-UHFFFAOYSA-N
XLogP4.03
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.45
LogP ≤ 54.03
H-Bond Donors ≤ 52
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 2,7-dimethyl-2-(3-methylphenyl)-7-(2-oxo-1,3-oxazolidin-5-yl)octanoic acid?
The IUPAC name of 2,7-dimethyl-2-(3-methylphenyl)-7-(2-oxo-1,3-oxazolidin-5-yl)octanoic acid (CID 171078731) is 2,7-dimethyl-2-(3-methylphenyl)-7-(2-oxo-1,3-oxazolidin-5-yl)octanoic acid.
What is the SMILES notation for 2,7-dimethyl-2-(3-methylphenyl)-7-(2-oxo-1,3-oxazolidin-5-yl)octanoic acid?
The canonical SMILES for 2,7-dimethyl-2-(3-methylphenyl)-7-(2-oxo-1,3-oxazolidin-5-yl)octanoic acid is Cc1cccc(C(C)(CCCCC(C)(C)C2CNC(=O)O2)C(=O)O)c1.
What is the InChIKey of 2,7-dimethyl-2-(3-methylphenyl)-7-(2-oxo-1,3-oxazolidin-5-yl)octanoic acid?
The InChIKey is DTHNCXSYGHZTEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO4/c1-14-8-7-9-15(12-14)20(4,17(22)23)11-6-5-10-19(2,3)16-13-21-18(24)25-16/h7-9,12,16H,5-6,10-11,13H2,1-4H3,(H,21,24)(H,22,23).
What are the key properties of 2,7-dimethyl-2-(3-methylphenyl)-7-(2-oxo-1,3-oxazolidin-5-yl)octanoic acid?
2,7-dimethyl-2-(3-methylphenyl)-7-(2-oxo-1,3-oxazolidin-5-yl)octanoic acid has a molecular weight of 347.45 g/mol, XLogP of 4.03, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dimethyl-2-(3-methylphenyl)-7-(2-oxo-1,3-oxazolidin-5-yl)octanoic acid is sourced from PubChem (CID 171078731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).