6-(hydroxymethyl)oxane-2-carbaldehyde

C7H12O3 — CID 154093777

IUPAC6-(hydroxymethyl)oxane-2-carbaldehyde
SMILESO=CC1CCCC(CO)O1
InChIInChI=1S/C7H12O3/c8-4-6-2-1-3-7(5-9)10-6/h4,6-7,9H,1-3,5H2
InChIKeyOXIROLCSWBGSND-UHFFFAOYSA-N
MW144.17 g/mol
LogP0.12
Rot. Bonds2

About 6-(hydroxymethyl)oxane-2-carbaldehyde

6-(hydroxymethyl)oxane-2-carbaldehyde (PubChem CID 154093777) has the molecular formula C7H12O3 and a molecular weight of 144.17 g/mol. Its IUPAC name is 6-(hydroxymethyl)oxane-2-carbaldehyde.

Molecular Properties

Compound Name6-(hydroxymethyl)oxane-2-carbaldehyde
PubChem CID154093777
Molecular FormulaC7H12O3
Molecular Weight144.17 g/mol
Exact Mass144.08
IUPAC Name6-(hydroxymethyl)oxane-2-carbaldehyde
SMILESO=CC1CCCC(CO)O1
InChIInChI=1S/C7H12O3/c8-4-6-2-1-3-7(5-9)10-6/h4,6-7,9H,1-3,5H2
InChIKeyOXIROLCSWBGSND-UHFFFAOYSA-N
XLogP0.12
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.17
LogP ≤ 50.12
H-Bond Donors ≤ 51
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-(hydroxymethyl)oxane-2-carbaldehyde?
The IUPAC name of 6-(hydroxymethyl)oxane-2-carbaldehyde (CID 154093777) is 6-(hydroxymethyl)oxane-2-carbaldehyde.
What is the SMILES notation for 6-(hydroxymethyl)oxane-2-carbaldehyde?
The canonical SMILES for 6-(hydroxymethyl)oxane-2-carbaldehyde is O=CC1CCCC(CO)O1.
What is the InChIKey of 6-(hydroxymethyl)oxane-2-carbaldehyde?
The InChIKey is OXIROLCSWBGSND-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3/c8-4-6-2-1-3-7(5-9)10-6/h4,6-7,9H,1-3,5H2.
What are the key properties of 6-(hydroxymethyl)oxane-2-carbaldehyde?
6-(hydroxymethyl)oxane-2-carbaldehyde has a molecular weight of 144.17 g/mol, XLogP of 0.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(hydroxymethyl)oxane-2-carbaldehyde is sourced from PubChem (CID 154093777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).