2,8-diimino-4-methyloctan-3-ol

C9H18N2O — CID 139998907

IUPAC2,8-diimino-4-methyloctan-3-ol
SMILES[H]/N=C/CCCC(C)C(O)/C(C)=N/[H]
InChIInChI=1S/C9H18N2O/c1-7(5-3-4-6-10)9(12)8(2)11/h6-7,9-12H,3-5H2,1-2H3/b10-6+,11-8+
InChIKeyPEEUDNGMEFYEJU-NSJFVGFPSA-N
MW170.26 g/mol
LogP1.84
Rot. Bonds6

About 2,8-diimino-4-methyloctan-3-ol

2,8-diimino-4-methyloctan-3-ol (PubChem CID 139998907) has the molecular formula C9H18N2O and a molecular weight of 170.26 g/mol. Its IUPAC name is 2,8-diimino-4-methyloctan-3-ol.

Molecular Properties

Compound Name2,8-diimino-4-methyloctan-3-ol
PubChem CID139998907
Molecular FormulaC9H18N2O
Molecular Weight170.26 g/mol
Exact Mass170.14
IUPAC Name2,8-diimino-4-methyloctan-3-ol
SMILES[H]/N=C/CCCC(C)C(O)/C(C)=N/[H]
InChIInChI=1S/C9H18N2O/c1-7(5-3-4-6-10)9(12)8(2)11/h6-7,9-12H,3-5H2,1-2H3/b10-6+,11-8+
InChIKeyPEEUDNGMEFYEJU-NSJFVGFPSA-N
XLogP1.84
TPSA67.93 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.26
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,8-diimino-4-methyloctan-3-ol?
The IUPAC name of 2,8-diimino-4-methyloctan-3-ol (CID 139998907) is 2,8-diimino-4-methyloctan-3-ol.
What is the SMILES notation for 2,8-diimino-4-methyloctan-3-ol?
The canonical SMILES for 2,8-diimino-4-methyloctan-3-ol is [H]/N=C/CCCC(C)C(O)/C(C)=N/[H].
What is the InChIKey of 2,8-diimino-4-methyloctan-3-ol?
The InChIKey is PEEUDNGMEFYEJU-NSJFVGFPSA-N. The full InChI is InChI=1S/C9H18N2O/c1-7(5-3-4-6-10)9(12)8(2)11/h6-7,9-12H,3-5H2,1-2H3/b10-6+,11-8+.
What are the key properties of 2,8-diimino-4-methyloctan-3-ol?
2,8-diimino-4-methyloctan-3-ol has a molecular weight of 170.26 g/mol, XLogP of 1.84, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-diimino-4-methyloctan-3-ol is sourced from PubChem (CID 139998907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).