6-ethyl-6-methyl-2-(3-methylpentan-3-ylamino)-5-oxooctanoic acid

C17H33NO3 — CID 89351129

IUPAC6-ethyl-6-methyl-2-(3-methylpentan-3-ylamino)-5-oxooctanoic acid
SMILESCCC(C)(CC)NC(CCC(=O)C(C)(CC)CC)C(=O)O
InChIInChI=1S/C17H33NO3/c1-7-16(5,8-2)14(19)12-11-13(15(20)21)18-17(6,9-3)10-4/h13,18H,7-12H2,1-6H3,(H,20,21)
InChIKeyQXFSECARFJDXHJ-UHFFFAOYSA-N
MW299.45 g/mol
LogP3.78
Rot. Bonds11

About 6-ethyl-6-methyl-2-(3-methylpentan-3-ylamino)-5-oxooctanoic acid

6-ethyl-6-methyl-2-(3-methylpentan-3-ylamino)-5-oxooctanoic acid (PubChem CID 89351129) has the molecular formula C17H33NO3 and a molecular weight of 299.45 g/mol. Its IUPAC name is 6-ethyl-6-methyl-2-(3-methylpentan-3-ylamino)-5-oxooctanoic acid.

Molecular Properties

Compound Name6-ethyl-6-methyl-2-(3-methylpentan-3-ylamino)-5-oxooctanoic acid
PubChem CID89351129
Molecular FormulaC17H33NO3
Molecular Weight299.45 g/mol
Exact Mass299.25
IUPAC Name6-ethyl-6-methyl-2-(3-methylpentan-3-ylamino)-5-oxooctanoic acid
SMILESCCC(C)(CC)NC(CCC(=O)C(C)(CC)CC)C(=O)O
InChIInChI=1S/C17H33NO3/c1-7-16(5,8-2)14(19)12-11-13(15(20)21)18-17(6,9-3)10-4/h13,18H,7-12H2,1-6H3,(H,20,21)
InChIKeyQXFSECARFJDXHJ-UHFFFAOYSA-N
XLogP3.78
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.45
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-ethyl-6-methyl-2-(3-methylpentan-3-ylamino)-5-oxooctanoic acid?
The IUPAC name of 6-ethyl-6-methyl-2-(3-methylpentan-3-ylamino)-5-oxooctanoic acid (CID 89351129) is 6-ethyl-6-methyl-2-(3-methylpentan-3-ylamino)-5-oxooctanoic acid.
What is the SMILES notation for 6-ethyl-6-methyl-2-(3-methylpentan-3-ylamino)-5-oxooctanoic acid?
The canonical SMILES for 6-ethyl-6-methyl-2-(3-methylpentan-3-ylamino)-5-oxooctanoic acid is CCC(C)(CC)NC(CCC(=O)C(C)(CC)CC)C(=O)O.
What is the InChIKey of 6-ethyl-6-methyl-2-(3-methylpentan-3-ylamino)-5-oxooctanoic acid?
The InChIKey is QXFSECARFJDXHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33NO3/c1-7-16(5,8-2)14(19)12-11-13(15(20)21)18-17(6,9-3)10-4/h13,18H,7-12H2,1-6H3,(H,20,21).
What are the key properties of 6-ethyl-6-methyl-2-(3-methylpentan-3-ylamino)-5-oxooctanoic acid?
6-ethyl-6-methyl-2-(3-methylpentan-3-ylamino)-5-oxooctanoic acid has a molecular weight of 299.45 g/mol, XLogP of 3.78, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-6-methyl-2-(3-methylpentan-3-ylamino)-5-oxooctanoic acid is sourced from PubChem (CID 89351129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).