3,4-dimethoxy-6-propyloxane-2-carbaldehyde

C11H20O4 — CID 90175763

IUPAC3,4-dimethoxy-6-propyloxane-2-carbaldehyde
SMILESCCCC1CC(OC)C(OC)C(C=O)O1
InChIInChI=1S/C11H20O4/c1-4-5-8-6-9(13-2)11(14-3)10(7-12)15-8/h7-11H,4-6H2,1-3H3
InChIKeyHBHFOKVIJSXVHR-UHFFFAOYSA-N
MW216.28 g/mol
LogP1.17
Rot. Bonds5

About 3,4-dimethoxy-6-propyloxane-2-carbaldehyde

3,4-dimethoxy-6-propyloxane-2-carbaldehyde (PubChem CID 90175763) has the molecular formula C11H20O4 and a molecular weight of 216.28 g/mol. Its IUPAC name is 3,4-dimethoxy-6-propyloxane-2-carbaldehyde.

Molecular Properties

Compound Name3,4-dimethoxy-6-propyloxane-2-carbaldehyde
PubChem CID90175763
Molecular FormulaC11H20O4
Molecular Weight216.28 g/mol
Exact Mass216.14
IUPAC Name3,4-dimethoxy-6-propyloxane-2-carbaldehyde
SMILESCCCC1CC(OC)C(OC)C(C=O)O1
InChIInChI=1S/C11H20O4/c1-4-5-8-6-9(13-2)11(14-3)10(7-12)15-8/h7-11H,4-6H2,1-3H3
InChIKeyHBHFOKVIJSXVHR-UHFFFAOYSA-N
XLogP1.17
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-6-propyloxane-2-carbaldehyde?
The IUPAC name of 3,4-dimethoxy-6-propyloxane-2-carbaldehyde (CID 90175763) is 3,4-dimethoxy-6-propyloxane-2-carbaldehyde.
What is the SMILES notation for 3,4-dimethoxy-6-propyloxane-2-carbaldehyde?
The canonical SMILES for 3,4-dimethoxy-6-propyloxane-2-carbaldehyde is CCCC1CC(OC)C(OC)C(C=O)O1.
What is the InChIKey of 3,4-dimethoxy-6-propyloxane-2-carbaldehyde?
The InChIKey is HBHFOKVIJSXVHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4/c1-4-5-8-6-9(13-2)11(14-3)10(7-12)15-8/h7-11H,4-6H2,1-3H3.
What are the key properties of 3,4-dimethoxy-6-propyloxane-2-carbaldehyde?
3,4-dimethoxy-6-propyloxane-2-carbaldehyde has a molecular weight of 216.28 g/mol, XLogP of 1.17, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-6-propyloxane-2-carbaldehyde is sourced from PubChem (CID 90175763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).