4,8-diamino-2-methyloct-1-en-3-one

C9H18N2O — CID 87243554

IUPAC4,8-diamino-2-methyloct-1-en-3-one
SMILESC=C(C)C(=O)C(N)CCCCN
InChIInChI=1S/C9H18N2O/c1-7(2)9(12)8(11)5-3-4-6-10/h8H,1,3-6,10-11H2,2H3
InChIKeyHVMYIMJDXRTINZ-UHFFFAOYSA-N
MW170.26 g/mol
LogP0.59
Rot. Bonds6

About 4,8-diamino-2-methyloct-1-en-3-one

4,8-diamino-2-methyloct-1-en-3-one (PubChem CID 87243554) has the molecular formula C9H18N2O and a molecular weight of 170.26 g/mol. Its IUPAC name is 4,8-diamino-2-methyloct-1-en-3-one.

Molecular Properties

Compound Name4,8-diamino-2-methyloct-1-en-3-one
PubChem CID87243554
Molecular FormulaC9H18N2O
Molecular Weight170.26 g/mol
Exact Mass170.14
IUPAC Name4,8-diamino-2-methyloct-1-en-3-one
SMILESC=C(C)C(=O)C(N)CCCCN
InChIInChI=1S/C9H18N2O/c1-7(2)9(12)8(11)5-3-4-6-10/h8H,1,3-6,10-11H2,2H3
InChIKeyHVMYIMJDXRTINZ-UHFFFAOYSA-N
XLogP0.59
TPSA69.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.26
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 4,8-diamino-2-methyloct-1-en-3-one?
The IUPAC name of 4,8-diamino-2-methyloct-1-en-3-one (CID 87243554) is 4,8-diamino-2-methyloct-1-en-3-one.
What is the SMILES notation for 4,8-diamino-2-methyloct-1-en-3-one?
The canonical SMILES for 4,8-diamino-2-methyloct-1-en-3-one is C=C(C)C(=O)C(N)CCCCN.
What is the InChIKey of 4,8-diamino-2-methyloct-1-en-3-one?
The InChIKey is HVMYIMJDXRTINZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O/c1-7(2)9(12)8(11)5-3-4-6-10/h8H,1,3-6,10-11H2,2H3.
What are the key properties of 4,8-diamino-2-methyloct-1-en-3-one?
4,8-diamino-2-methyloct-1-en-3-one has a molecular weight of 170.26 g/mol, XLogP of 0.59, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8-diamino-2-methyloct-1-en-3-one is sourced from PubChem (CID 87243554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).