6-(heptylamino)-2-methyl-3-nitrosohexanoic acid

C14H28N2O3 — CID 174260523

IUPAC6-(heptylamino)-2-methyl-3-nitrosohexanoic acid
SMILESCCCCCCCNCCCC(N=O)C(C)C(=O)O
InChIInChI=1S/C14H28N2O3/c1-3-4-5-6-7-10-15-11-8-9-13(16-19)12(2)14(17)18/h12-13,15H,3-11H2,1-2H3,(H,17,18)
InChIKeyKDVODDWVNBWLNA-UHFFFAOYSA-N
MW272.39 g/mol
LogP3.18
Rot. Bonds13

About 6-(heptylamino)-2-methyl-3-nitrosohexanoic acid

6-(heptylamino)-2-methyl-3-nitrosohexanoic acid (PubChem CID 174260523) has the molecular formula C14H28N2O3 and a molecular weight of 272.39 g/mol. Its IUPAC name is 6-(heptylamino)-2-methyl-3-nitrosohexanoic acid.

Molecular Properties

Compound Name6-(heptylamino)-2-methyl-3-nitrosohexanoic acid
PubChem CID174260523
Molecular FormulaC14H28N2O3
Molecular Weight272.39 g/mol
Exact Mass272.21
IUPAC Name6-(heptylamino)-2-methyl-3-nitrosohexanoic acid
SMILESCCCCCCCNCCCC(N=O)C(C)C(=O)O
InChIInChI=1S/C14H28N2O3/c1-3-4-5-6-7-10-15-11-8-9-13(16-19)12(2)14(17)18/h12-13,15H,3-11H2,1-2H3,(H,17,18)
InChIKeyKDVODDWVNBWLNA-UHFFFAOYSA-N
XLogP3.18
TPSA78.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 6-(heptylamino)-2-methyl-3-nitrosohexanoic acid?
The IUPAC name of 6-(heptylamino)-2-methyl-3-nitrosohexanoic acid (CID 174260523) is 6-(heptylamino)-2-methyl-3-nitrosohexanoic acid.
What is the SMILES notation for 6-(heptylamino)-2-methyl-3-nitrosohexanoic acid?
The canonical SMILES for 6-(heptylamino)-2-methyl-3-nitrosohexanoic acid is CCCCCCCNCCCC(N=O)C(C)C(=O)O.
What is the InChIKey of 6-(heptylamino)-2-methyl-3-nitrosohexanoic acid?
The InChIKey is KDVODDWVNBWLNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O3/c1-3-4-5-6-7-10-15-11-8-9-13(16-19)12(2)14(17)18/h12-13,15H,3-11H2,1-2H3,(H,17,18).
What are the key properties of 6-(heptylamino)-2-methyl-3-nitrosohexanoic acid?
6-(heptylamino)-2-methyl-3-nitrosohexanoic acid has a molecular weight of 272.39 g/mol, XLogP of 3.18, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(heptylamino)-2-methyl-3-nitrosohexanoic acid is sourced from PubChem (CID 174260523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).