4,4-dimethyl-6-(2-methylidenebutylamino)hexanoic acid

C13H25NO2 — CID 66045745

IUPAC4,4-dimethyl-6-(2-methylidenebutylamino)hexanoic acid
SMILESC=C(CC)CNCCC(C)(C)CCC(=O)O
InChIInChI=1S/C13H25NO2/c1-5-11(2)10-14-9-8-13(3,4)7-6-12(15)16/h14H,2,5-10H2,1,3-4H3,(H,15,16)
InChIKeyLMVRSTSYZACAHI-UHFFFAOYSA-N
MW227.35 g/mol
LogP2.82
Rot. Bonds9

About 4,4-dimethyl-6-(2-methylidenebutylamino)hexanoic acid

4,4-dimethyl-6-(2-methylidenebutylamino)hexanoic acid (PubChem CID 66045745) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is 4,4-dimethyl-6-(2-methylidenebutylamino)hexanoic acid.

Molecular Properties

Compound Name4,4-dimethyl-6-(2-methylidenebutylamino)hexanoic acid
PubChem CID66045745
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Name4,4-dimethyl-6-(2-methylidenebutylamino)hexanoic acid
SMILESC=C(CC)CNCCC(C)(C)CCC(=O)O
InChIInChI=1S/C13H25NO2/c1-5-11(2)10-14-9-8-13(3,4)7-6-12(15)16/h14H,2,5-10H2,1,3-4H3,(H,15,16)
InChIKeyLMVRSTSYZACAHI-UHFFFAOYSA-N
XLogP2.82
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4,4-dimethyl-6-(2-methylidenebutylamino)hexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-6-(2-methylidenebutylamino)hexanoic acid?
The IUPAC name of 4,4-dimethyl-6-(2-methylidenebutylamino)hexanoic acid (CID 66045745) is 4,4-dimethyl-6-(2-methylidenebutylamino)hexanoic acid.
What is the SMILES notation for 4,4-dimethyl-6-(2-methylidenebutylamino)hexanoic acid?
The canonical SMILES for 4,4-dimethyl-6-(2-methylidenebutylamino)hexanoic acid is C=C(CC)CNCCC(C)(C)CCC(=O)O.
What is the InChIKey of 4,4-dimethyl-6-(2-methylidenebutylamino)hexanoic acid?
The InChIKey is LMVRSTSYZACAHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2/c1-5-11(2)10-14-9-8-13(3,4)7-6-12(15)16/h14H,2,5-10H2,1,3-4H3,(H,15,16).
What are the key properties of 4,4-dimethyl-6-(2-methylidenebutylamino)hexanoic acid?
4,4-dimethyl-6-(2-methylidenebutylamino)hexanoic acid has a molecular weight of 227.35 g/mol, XLogP of 2.82, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-6-(2-methylidenebutylamino)hexanoic acid is sourced from PubChem (CID 66045745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).