3,8-diaminooctan-2-one

C8H18N2O — CID 19831633

IUPAC3,8-diaminooctan-2-one
SMILESCC(=O)C(N)CCCCCN
InChIInChI=1S/C8H18N2O/c1-7(11)8(10)5-3-2-4-6-9/h8H,2-6,9-10H2,1H3
InChIKeyPESSBSCFONIWQN-UHFFFAOYSA-N
MW158.24 g/mol
LogP0.42
Rot. Bonds6

About 3,8-diaminooctan-2-one

3,8-diaminooctan-2-one (PubChem CID 19831633) has the molecular formula C8H18N2O and a molecular weight of 158.24 g/mol. Its IUPAC name is 3,8-diaminooctan-2-one.

Molecular Properties

Compound Name3,8-diaminooctan-2-one
PubChem CID19831633
Molecular FormulaC8H18N2O
Molecular Weight158.24 g/mol
Exact Mass158.14
IUPAC Name3,8-diaminooctan-2-one
SMILESCC(=O)C(N)CCCCCN
InChIInChI=1S/C8H18N2O/c1-7(11)8(10)5-3-2-4-6-9/h8H,2-6,9-10H2,1H3
InChIKeyPESSBSCFONIWQN-UHFFFAOYSA-N
XLogP0.42
TPSA69.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.24
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 3,8-diaminooctan-2-one?
The IUPAC name of 3,8-diaminooctan-2-one (CID 19831633) is 3,8-diaminooctan-2-one.
What is the SMILES notation for 3,8-diaminooctan-2-one?
The canonical SMILES for 3,8-diaminooctan-2-one is CC(=O)C(N)CCCCCN.
What is the InChIKey of 3,8-diaminooctan-2-one?
The InChIKey is PESSBSCFONIWQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N2O/c1-7(11)8(10)5-3-2-4-6-9/h8H,2-6,9-10H2,1H3.
What are the key properties of 3,8-diaminooctan-2-one?
3,8-diaminooctan-2-one has a molecular weight of 158.24 g/mol, XLogP of 0.42, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-diaminooctan-2-one is sourced from PubChem (CID 19831633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).