5-hydroxy-3-(2-imino-1-methoxyethoxy)-2-methylpentanal

C9H17NO4 — CID 123960335

IUPAC5-hydroxy-3-(2-imino-1-methoxyethoxy)-2-methylpentanal
SMILES[H]/N=C/C(OC)OC(CCO)C(C)C=O
InChIInChI=1S/C9H17NO4/c1-7(6-12)8(3-4-11)14-9(5-10)13-2/h5-11H,3-4H2,1-2H3/b10-5+
InChIKeyMIQUHSJQPYAKAM-BJMVGYQFSA-N
MW203.24 g/mol
LogP0.21
Rot. Bonds8

About 5-hydroxy-3-(2-imino-1-methoxyethoxy)-2-methylpentanal

5-hydroxy-3-(2-imino-1-methoxyethoxy)-2-methylpentanal (PubChem CID 123960335) has the molecular formula C9H17NO4 and a molecular weight of 203.24 g/mol. Its IUPAC name is 5-hydroxy-3-(2-imino-1-methoxyethoxy)-2-methylpentanal.

Molecular Properties

Compound Name5-hydroxy-3-(2-imino-1-methoxyethoxy)-2-methylpentanal
PubChem CID123960335
Molecular FormulaC9H17NO4
Molecular Weight203.24 g/mol
Exact Mass203.12
IUPAC Name5-hydroxy-3-(2-imino-1-methoxyethoxy)-2-methylpentanal
SMILES[H]/N=C/C(OC)OC(CCO)C(C)C=O
InChIInChI=1S/C9H17NO4/c1-7(6-12)8(3-4-11)14-9(5-10)13-2/h5-11H,3-4H2,1-2H3/b10-5+
InChIKeyMIQUHSJQPYAKAM-BJMVGYQFSA-N
XLogP0.21
TPSA79.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-3-(2-imino-1-methoxyethoxy)-2-methylpentanal?
The IUPAC name of 5-hydroxy-3-(2-imino-1-methoxyethoxy)-2-methylpentanal (CID 123960335) is 5-hydroxy-3-(2-imino-1-methoxyethoxy)-2-methylpentanal.
What is the SMILES notation for 5-hydroxy-3-(2-imino-1-methoxyethoxy)-2-methylpentanal?
The canonical SMILES for 5-hydroxy-3-(2-imino-1-methoxyethoxy)-2-methylpentanal is [H]/N=C/C(OC)OC(CCO)C(C)C=O.
What is the InChIKey of 5-hydroxy-3-(2-imino-1-methoxyethoxy)-2-methylpentanal?
The InChIKey is MIQUHSJQPYAKAM-BJMVGYQFSA-N. The full InChI is InChI=1S/C9H17NO4/c1-7(6-12)8(3-4-11)14-9(5-10)13-2/h5-11H,3-4H2,1-2H3/b10-5+.
What are the key properties of 5-hydroxy-3-(2-imino-1-methoxyethoxy)-2-methylpentanal?
5-hydroxy-3-(2-imino-1-methoxyethoxy)-2-methylpentanal has a molecular weight of 203.24 g/mol, XLogP of 0.21, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-3-(2-imino-1-methoxyethoxy)-2-methylpentanal is sourced from PubChem (CID 123960335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).