2-methylidene-6-(2-methylpropylamino)hexanoic acid

C11H21NO2 — CID 87136171

IUPAC2-methylidene-6-(2-methylpropylamino)hexanoic acid
SMILESC=C(CCCCNCC(C)C)C(=O)O
InChIInChI=1S/C11H21NO2/c1-9(2)8-12-7-5-4-6-10(3)11(13)14/h9,12H,3-8H2,1-2H3,(H,13,14)
InChIKeyGMCBVFIVJBQDGO-UHFFFAOYSA-N
MW199.29 g/mol
LogP2.04
Rot. Bonds8

About 2-methylidene-6-(2-methylpropylamino)hexanoic acid

2-methylidene-6-(2-methylpropylamino)hexanoic acid (PubChem CID 87136171) has the molecular formula C11H21NO2 and a molecular weight of 199.29 g/mol. Its IUPAC name is 2-methylidene-6-(2-methylpropylamino)hexanoic acid.

Molecular Properties

Compound Name2-methylidene-6-(2-methylpropylamino)hexanoic acid
PubChem CID87136171
Molecular FormulaC11H21NO2
Molecular Weight199.29 g/mol
Exact Mass199.16
IUPAC Name2-methylidene-6-(2-methylpropylamino)hexanoic acid
SMILESC=C(CCCCNCC(C)C)C(=O)O
InChIInChI=1S/C11H21NO2/c1-9(2)8-12-7-5-4-6-10(3)11(13)14/h9,12H,3-8H2,1-2H3,(H,13,14)
InChIKeyGMCBVFIVJBQDGO-UHFFFAOYSA-N
XLogP2.04
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.29
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylidene-6-(2-methylpropylamino)hexanoic acid?
The IUPAC name of 2-methylidene-6-(2-methylpropylamino)hexanoic acid (CID 87136171) is 2-methylidene-6-(2-methylpropylamino)hexanoic acid.
What is the SMILES notation for 2-methylidene-6-(2-methylpropylamino)hexanoic acid?
The canonical SMILES for 2-methylidene-6-(2-methylpropylamino)hexanoic acid is C=C(CCCCNCC(C)C)C(=O)O.
What is the InChIKey of 2-methylidene-6-(2-methylpropylamino)hexanoic acid?
The InChIKey is GMCBVFIVJBQDGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO2/c1-9(2)8-12-7-5-4-6-10(3)11(13)14/h9,12H,3-8H2,1-2H3,(H,13,14).
What are the key properties of 2-methylidene-6-(2-methylpropylamino)hexanoic acid?
2-methylidene-6-(2-methylpropylamino)hexanoic acid has a molecular weight of 199.29 g/mol, XLogP of 2.04, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidene-6-(2-methylpropylamino)hexanoic acid is sourced from PubChem (CID 87136171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).