2-propoxyoctanedial

C11H20O3 — CID 91533192

IUPAC2-propoxyoctanedial
SMILESCCCOC(C=O)CCCCCC=O
InChIInChI=1S/C11H20O3/c1-2-9-14-11(10-13)7-5-3-4-6-8-12/h8,10-11H,2-7,9H2,1H3
InChIKeyLKSAOKOGWHSWRE-UHFFFAOYSA-N
MW200.28 g/mol
LogP2.13
Rot. Bonds10

About 2-propoxyoctanedial

2-propoxyoctanedial (PubChem CID 91533192) has the molecular formula C11H20O3 and a molecular weight of 200.28 g/mol. Its IUPAC name is 2-propoxyoctanedial.

Molecular Properties

Compound Name2-propoxyoctanedial
PubChem CID91533192
Molecular FormulaC11H20O3
Molecular Weight200.28 g/mol
Exact Mass200.14
IUPAC Name2-propoxyoctanedial
SMILESCCCOC(C=O)CCCCCC=O
InChIInChI=1S/C11H20O3/c1-2-9-14-11(10-13)7-5-3-4-6-8-12/h8,10-11H,2-7,9H2,1H3
InChIKeyLKSAOKOGWHSWRE-UHFFFAOYSA-N
XLogP2.13
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-propoxyoctanedial?
The IUPAC name of 2-propoxyoctanedial (CID 91533192) is 2-propoxyoctanedial.
What is the SMILES notation for 2-propoxyoctanedial?
The canonical SMILES for 2-propoxyoctanedial is CCCOC(C=O)CCCCCC=O.
What is the InChIKey of 2-propoxyoctanedial?
The InChIKey is LKSAOKOGWHSWRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3/c1-2-9-14-11(10-13)7-5-3-4-6-8-12/h8,10-11H,2-7,9H2,1H3.
What are the key properties of 2-propoxyoctanedial?
2-propoxyoctanedial has a molecular weight of 200.28 g/mol, XLogP of 2.13, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propoxyoctanedial is sourced from PubChem (CID 91533192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).