6-methoxyoxane-2-carbaldehyde

C7H12O3 — CID 13108352

IUPAC6-methoxyoxane-2-carbaldehyde
SMILESCOC1CCCC(C=O)O1
InChIInChI=1S/C7H12O3/c1-9-7-4-2-3-6(5-8)10-7/h5-7H,2-4H2,1H3
InChIKeyMTCWMPVNMWQZPY-UHFFFAOYSA-N
MW144.17 g/mol
LogP0.73
Rot. Bonds2

About 6-methoxyoxane-2-carbaldehyde

6-methoxyoxane-2-carbaldehyde (PubChem CID 13108352) has the molecular formula C7H12O3 and a molecular weight of 144.17 g/mol. Its IUPAC name is 6-methoxyoxane-2-carbaldehyde.

Molecular Properties

Compound Name6-methoxyoxane-2-carbaldehyde
PubChem CID13108352
Molecular FormulaC7H12O3
Molecular Weight144.17 g/mol
Exact Mass144.08
IUPAC Name6-methoxyoxane-2-carbaldehyde
SMILESCOC1CCCC(C=O)O1
InChIInChI=1S/C7H12O3/c1-9-7-4-2-3-6(5-8)10-7/h5-7H,2-4H2,1H3
InChIKeyMTCWMPVNMWQZPY-UHFFFAOYSA-N
XLogP0.73
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.17
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-methoxyoxane-2-carbaldehyde?
The IUPAC name of 6-methoxyoxane-2-carbaldehyde (CID 13108352) is 6-methoxyoxane-2-carbaldehyde.
What is the SMILES notation for 6-methoxyoxane-2-carbaldehyde?
The canonical SMILES for 6-methoxyoxane-2-carbaldehyde is COC1CCCC(C=O)O1.
What is the InChIKey of 6-methoxyoxane-2-carbaldehyde?
The InChIKey is MTCWMPVNMWQZPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3/c1-9-7-4-2-3-6(5-8)10-7/h5-7H,2-4H2,1H3.
What are the key properties of 6-methoxyoxane-2-carbaldehyde?
6-methoxyoxane-2-carbaldehyde has a molecular weight of 144.17 g/mol, XLogP of 0.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxyoxane-2-carbaldehyde is sourced from PubChem (CID 13108352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).