2,5-diamino-7-methyloct-6-enoic acid

C9H18N2O2 — CID 118391000

IUPAC2,5-diamino-7-methyloct-6-enoic acid
SMILESCC(C)=CC(N)CCC(N)C(=O)O
InChIInChI=1S/C9H18N2O2/c1-6(2)5-7(10)3-4-8(11)9(12)13/h5,7-8H,3-4,10-11H2,1-2H3,(H,12,13)
InChIKeyZXRTVTSCBPLKQY-UHFFFAOYSA-N
MW186.25 g/mol
LogP0.47
Rot. Bonds5

About 2,5-diamino-7-methyloct-6-enoic acid

2,5-diamino-7-methyloct-6-enoic acid (PubChem CID 118391000) has the molecular formula C9H18N2O2 and a molecular weight of 186.25 g/mol. Its IUPAC name is 2,5-diamino-7-methyloct-6-enoic acid.

Molecular Properties

Compound Name2,5-diamino-7-methyloct-6-enoic acid
PubChem CID118391000
Molecular FormulaC9H18N2O2
Molecular Weight186.25 g/mol
Exact Mass186.14
IUPAC Name2,5-diamino-7-methyloct-6-enoic acid
SMILESCC(C)=CC(N)CCC(N)C(=O)O
InChIInChI=1S/C9H18N2O2/c1-6(2)5-7(10)3-4-8(11)9(12)13/h5,7-8H,3-4,10-11H2,1-2H3,(H,12,13)
InChIKeyZXRTVTSCBPLKQY-UHFFFAOYSA-N
XLogP0.47
TPSA89.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 50.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,5-diamino-7-methyloct-6-enoic 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 2,5-diamino-7-methyloct-6-enoic acid?
The IUPAC name of 2,5-diamino-7-methyloct-6-enoic acid (CID 118391000) is 2,5-diamino-7-methyloct-6-enoic acid.
What is the SMILES notation for 2,5-diamino-7-methyloct-6-enoic acid?
The canonical SMILES for 2,5-diamino-7-methyloct-6-enoic acid is CC(C)=CC(N)CCC(N)C(=O)O.
What is the InChIKey of 2,5-diamino-7-methyloct-6-enoic acid?
The InChIKey is ZXRTVTSCBPLKQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O2/c1-6(2)5-7(10)3-4-8(11)9(12)13/h5,7-8H,3-4,10-11H2,1-2H3,(H,12,13).
What are the key properties of 2,5-diamino-7-methyloct-6-enoic acid?
2,5-diamino-7-methyloct-6-enoic acid has a molecular weight of 186.25 g/mol, XLogP of 0.47, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-diamino-7-methyloct-6-enoic acid is sourced from PubChem (CID 118391000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).