5-methyl-3-(2-nitrosoethyl)hexanoic acid

C9H17NO3 — CID 57230158

IUPAC5-methyl-3-(2-nitrosoethyl)hexanoic acid
SMILESCC(C)CC(CCN=O)CC(=O)O
InChIInChI=1S/C9H17NO3/c1-7(2)5-8(3-4-10-13)6-9(11)12/h7-8H,3-6H2,1-2H3,(H,11,12)
InChIKeyFKKGAUKDBUHXEF-UHFFFAOYSA-N
MW187.24 g/mol
LogP2.28
Rot. Bonds7

About 5-methyl-3-(2-nitrosoethyl)hexanoic acid

5-methyl-3-(2-nitrosoethyl)hexanoic acid (PubChem CID 57230158) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is 5-methyl-3-(2-nitrosoethyl)hexanoic acid.

Molecular Properties

Compound Name5-methyl-3-(2-nitrosoethyl)hexanoic acid
PubChem CID57230158
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Name5-methyl-3-(2-nitrosoethyl)hexanoic acid
SMILESCC(C)CC(CCN=O)CC(=O)O
InChIInChI=1S/C9H17NO3/c1-7(2)5-8(3-4-10-13)6-9(11)12/h7-8H,3-6H2,1-2H3,(H,11,12)
InChIKeyFKKGAUKDBUHXEF-UHFFFAOYSA-N
XLogP2.28
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-(2-nitrosoethyl)hexanoic acid?
The IUPAC name of 5-methyl-3-(2-nitrosoethyl)hexanoic acid (CID 57230158) is 5-methyl-3-(2-nitrosoethyl)hexanoic acid.
What is the SMILES notation for 5-methyl-3-(2-nitrosoethyl)hexanoic acid?
The canonical SMILES for 5-methyl-3-(2-nitrosoethyl)hexanoic acid is CC(C)CC(CCN=O)CC(=O)O.
What is the InChIKey of 5-methyl-3-(2-nitrosoethyl)hexanoic acid?
The InChIKey is FKKGAUKDBUHXEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3/c1-7(2)5-8(3-4-10-13)6-9(11)12/h7-8H,3-6H2,1-2H3,(H,11,12).
What are the key properties of 5-methyl-3-(2-nitrosoethyl)hexanoic acid?
5-methyl-3-(2-nitrosoethyl)hexanoic acid has a molecular weight of 187.24 g/mol, XLogP of 2.28, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-(2-nitrosoethyl)hexanoic acid is sourced from PubChem (CID 57230158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).