2-(6-chlorocyclohexa-1,5-dien-1-yl)oxyacetaldehyde

C8H9ClO2 — CID 143775485

IUPAC2-(6-chlorocyclohexa-1,5-dien-1-yl)oxyacetaldehyde
SMILESO=CCOC1=CCCC=C1Cl
InChIInChI=1S/C8H9ClO2/c9-7-3-1-2-4-8(7)11-6-5-10/h3-5H,1-2,6H2
InChIKeySPJNKCRQKKATDR-UHFFFAOYSA-N
MW172.61 g/mol
LogP2.00
Rot. Bonds3

About 2-(6-chlorocyclohexa-1,5-dien-1-yl)oxyacetaldehyde

2-(6-chlorocyclohexa-1,5-dien-1-yl)oxyacetaldehyde (PubChem CID 143775485) has the molecular formula C8H9ClO2 and a molecular weight of 172.61 g/mol. Its IUPAC name is 2-(6-chlorocyclohexa-1,5-dien-1-yl)oxyacetaldehyde.

Molecular Properties

Compound Name2-(6-chlorocyclohexa-1,5-dien-1-yl)oxyacetaldehyde
PubChem CID143775485
Molecular FormulaC8H9ClO2
Molecular Weight172.61 g/mol
Exact Mass172.03
IUPAC Name2-(6-chlorocyclohexa-1,5-dien-1-yl)oxyacetaldehyde
SMILESO=CCOC1=CCCC=C1Cl
InChIInChI=1S/C8H9ClO2/c9-7-3-1-2-4-8(7)11-6-5-10/h3-5H,1-2,6H2
InChIKeySPJNKCRQKKATDR-UHFFFAOYSA-N
XLogP2.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.61
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(6-chlorocyclohexa-1,5-dien-1-yl)oxyacetaldehyde?
The IUPAC name of 2-(6-chlorocyclohexa-1,5-dien-1-yl)oxyacetaldehyde (CID 143775485) is 2-(6-chlorocyclohexa-1,5-dien-1-yl)oxyacetaldehyde.
What is the SMILES notation for 2-(6-chlorocyclohexa-1,5-dien-1-yl)oxyacetaldehyde?
The canonical SMILES for 2-(6-chlorocyclohexa-1,5-dien-1-yl)oxyacetaldehyde is O=CCOC1=CCCC=C1Cl.
What is the InChIKey of 2-(6-chlorocyclohexa-1,5-dien-1-yl)oxyacetaldehyde?
The InChIKey is SPJNKCRQKKATDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClO2/c9-7-3-1-2-4-8(7)11-6-5-10/h3-5H,1-2,6H2.
What are the key properties of 2-(6-chlorocyclohexa-1,5-dien-1-yl)oxyacetaldehyde?
2-(6-chlorocyclohexa-1,5-dien-1-yl)oxyacetaldehyde has a molecular weight of 172.61 g/mol, XLogP of 2.00, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chlorocyclohexa-1,5-dien-1-yl)oxyacetaldehyde is sourced from PubChem (CID 143775485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).