4-ethyl-1,6-diiminoheptan-3-ol

C9H18N2O — CID 139998897

IUPAC4-ethyl-1,6-diiminoheptan-3-ol
SMILES[H]/N=C/CC(O)C(CC)C/C(C)=N/[H]
InChIInChI=1S/C9H18N2O/c1-3-8(6-7(2)11)9(12)4-5-10/h5,8-12H,3-4,6H2,1-2H3/b10-5+,11-7+
InChIKeyBTIFAZBDXRGENG-JRNXONEVSA-N
MW170.26 g/mol
LogP1.84
Rot. Bonds6

About 4-ethyl-1,6-diiminoheptan-3-ol

4-ethyl-1,6-diiminoheptan-3-ol (PubChem CID 139998897) has the molecular formula C9H18N2O and a molecular weight of 170.26 g/mol. Its IUPAC name is 4-ethyl-1,6-diiminoheptan-3-ol.

Molecular Properties

Compound Name4-ethyl-1,6-diiminoheptan-3-ol
PubChem CID139998897
Molecular FormulaC9H18N2O
Molecular Weight170.26 g/mol
Exact Mass170.14
IUPAC Name4-ethyl-1,6-diiminoheptan-3-ol
SMILES[H]/N=C/CC(O)C(CC)C/C(C)=N/[H]
InChIInChI=1S/C9H18N2O/c1-3-8(6-7(2)11)9(12)4-5-10/h5,8-12H,3-4,6H2,1-2H3/b10-5+,11-7+
InChIKeyBTIFAZBDXRGENG-JRNXONEVSA-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': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1,6-diiminoheptan-3-ol?
The IUPAC name of 4-ethyl-1,6-diiminoheptan-3-ol (CID 139998897) is 4-ethyl-1,6-diiminoheptan-3-ol.
What is the SMILES notation for 4-ethyl-1,6-diiminoheptan-3-ol?
The canonical SMILES for 4-ethyl-1,6-diiminoheptan-3-ol is [H]/N=C/CC(O)C(CC)C/C(C)=N/[H].
What is the InChIKey of 4-ethyl-1,6-diiminoheptan-3-ol?
The InChIKey is BTIFAZBDXRGENG-JRNXONEVSA-N. The full InChI is InChI=1S/C9H18N2O/c1-3-8(6-7(2)11)9(12)4-5-10/h5,8-12H,3-4,6H2,1-2H3/b10-5+,11-7+.
What are the key properties of 4-ethyl-1,6-diiminoheptan-3-ol?
4-ethyl-1,6-diiminoheptan-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 4-ethyl-1,6-diiminoheptan-3-ol is sourced from PubChem (CID 139998897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).