2-methoxycyclohexa-1,3-diene-1,3-dicarbaldehyde

C9H10O3 — CID 89272165

IUPAC2-methoxycyclohexa-1,3-diene-1,3-dicarbaldehyde
SMILESCOC1=C(C=O)CCC=C1C=O
InChIInChI=1S/C9H10O3/c1-12-9-7(5-10)3-2-4-8(9)6-11/h3,5-6H,2,4H2,1H3
InChIKeyQVFZZOXYVIIBPH-UHFFFAOYSA-N
MW166.18 g/mol
LogP1.00
Rot. Bonds3

About 2-methoxycyclohexa-1,3-diene-1,3-dicarbaldehyde

2-methoxycyclohexa-1,3-diene-1,3-dicarbaldehyde (PubChem CID 89272165) has the molecular formula C9H10O3 and a molecular weight of 166.18 g/mol. Its IUPAC name is 2-methoxycyclohexa-1,3-diene-1,3-dicarbaldehyde.

Molecular Properties

Compound Name2-methoxycyclohexa-1,3-diene-1,3-dicarbaldehyde
PubChem CID89272165
Molecular FormulaC9H10O3
Molecular Weight166.18 g/mol
Exact Mass166.06
IUPAC Name2-methoxycyclohexa-1,3-diene-1,3-dicarbaldehyde
SMILESCOC1=C(C=O)CCC=C1C=O
InChIInChI=1S/C9H10O3/c1-12-9-7(5-10)3-2-4-8(9)6-11/h3,5-6H,2,4H2,1H3
InChIKeyQVFZZOXYVIIBPH-UHFFFAOYSA-N
XLogP1.00
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 51.00
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 2-methoxycyclohexa-1,3-diene-1,3-dicarbaldehyde?
The IUPAC name of 2-methoxycyclohexa-1,3-diene-1,3-dicarbaldehyde (CID 89272165) is 2-methoxycyclohexa-1,3-diene-1,3-dicarbaldehyde.
What is the SMILES notation for 2-methoxycyclohexa-1,3-diene-1,3-dicarbaldehyde?
The canonical SMILES for 2-methoxycyclohexa-1,3-diene-1,3-dicarbaldehyde is COC1=C(C=O)CCC=C1C=O.
What is the InChIKey of 2-methoxycyclohexa-1,3-diene-1,3-dicarbaldehyde?
The InChIKey is QVFZZOXYVIIBPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3/c1-12-9-7(5-10)3-2-4-8(9)6-11/h3,5-6H,2,4H2,1H3.
What are the key properties of 2-methoxycyclohexa-1,3-diene-1,3-dicarbaldehyde?
2-methoxycyclohexa-1,3-diene-1,3-dicarbaldehyde has a molecular weight of 166.18 g/mol, XLogP of 1.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxycyclohexa-1,3-diene-1,3-dicarbaldehyde is sourced from PubChem (CID 89272165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).