3-methoxynonanal

C10H20O2 — CID 21420710

IUPAC3-methoxynonanal
SMILESCCCCCCC(CC=O)OC
InChIInChI=1S/C10H20O2/c1-3-4-5-6-7-10(12-2)8-9-11/h9-10H,3-8H2,1-2H3
InChIKeyMUBFXOOYJPHVJT-UHFFFAOYSA-N
MW172.27 g/mol
LogP2.56
Rot. Bonds8

About 3-methoxynonanal

3-methoxynonanal (PubChem CID 21420710) has the molecular formula C10H20O2 and a molecular weight of 172.27 g/mol. Its IUPAC name is 3-methoxynonanal.

Molecular Properties

Compound Name3-methoxynonanal
PubChem CID21420710
Molecular FormulaC10H20O2
Molecular Weight172.27 g/mol
Exact Mass172.15
IUPAC Name3-methoxynonanal
SMILESCCCCCCC(CC=O)OC
InChIInChI=1S/C10H20O2/c1-3-4-5-6-7-10(12-2)8-9-11/h9-10H,3-8H2,1-2H3
InChIKeyMUBFXOOYJPHVJT-UHFFFAOYSA-N
XLogP2.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methoxynonanal?
The IUPAC name of 3-methoxynonanal (CID 21420710) is 3-methoxynonanal.
What is the SMILES notation for 3-methoxynonanal?
The canonical SMILES for 3-methoxynonanal is CCCCCCC(CC=O)OC.
What is the InChIKey of 3-methoxynonanal?
The InChIKey is MUBFXOOYJPHVJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2/c1-3-4-5-6-7-10(12-2)8-9-11/h9-10H,3-8H2,1-2H3.
What are the key properties of 3-methoxynonanal?
3-methoxynonanal has a molecular weight of 172.27 g/mol, XLogP of 2.56, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxynonanal is sourced from PubChem (CID 21420710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).