trioxecane-4-carbaldehyde

C8H14O4 — CID 91802201

IUPACtrioxecane-4-carbaldehyde
SMILESO=CC1CCCCCCOOO1
InChIInChI=1S/C8H14O4/c9-7-8-5-3-1-2-4-6-10-12-11-8/h7-8H,1-6H2
InChIKeyHALRRUOFJBVKIK-UHFFFAOYSA-N
MW174.20 g/mol
LogP1.40
Rot. Bonds1

About trioxecane-4-carbaldehyde

trioxecane-4-carbaldehyde (PubChem CID 91802201) has the molecular formula C8H14O4 and a molecular weight of 174.20 g/mol. Its IUPAC name is trioxecane-4-carbaldehyde.

Molecular Properties

Compound Nametrioxecane-4-carbaldehyde
PubChem CID91802201
Molecular FormulaC8H14O4
Molecular Weight174.20 g/mol
Exact Mass174.09
IUPAC Nametrioxecane-4-carbaldehyde
SMILESO=CC1CCCCCCOOO1
InChIInChI=1S/C8H14O4/c9-7-8-5-3-1-2-4-6-10-12-11-8/h7-8H,1-6H2
InChIKeyHALRRUOFJBVKIK-UHFFFAOYSA-N
XLogP1.40
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trioxecane-4-carbaldehyde?
The IUPAC name of trioxecane-4-carbaldehyde (CID 91802201) is trioxecane-4-carbaldehyde.
What is the SMILES notation for trioxecane-4-carbaldehyde?
The canonical SMILES for trioxecane-4-carbaldehyde is O=CC1CCCCCCOOO1.
What is the InChIKey of trioxecane-4-carbaldehyde?
The InChIKey is HALRRUOFJBVKIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O4/c9-7-8-5-3-1-2-4-6-10-12-11-8/h7-8H,1-6H2.
What are the key properties of trioxecane-4-carbaldehyde?
trioxecane-4-carbaldehyde has a molecular weight of 174.20 g/mol, XLogP of 1.40, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trioxecane-4-carbaldehyde is sourced from PubChem (CID 91802201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).