5-(2-methoxycyclohexa-1,3-dien-1-yl)-1,4-dioxine-2-carbaldehyde

C12H12O4 — CID 87151094

IUPAC5-(2-methoxycyclohexa-1,3-dien-1-yl)-1,4-dioxine-2-carbaldehyde
SMILESCOC1=C(C2=COC(C=O)=CO2)CCC=C1
InChIInChI=1S/C12H12O4/c1-14-11-5-3-2-4-10(11)12-8-15-9(6-13)7-16-12/h3,5-8H,2,4H2,1H3
InChIKeyYCQMCISJMGQNOQ-UHFFFAOYSA-N
MW220.22 g/mol
LogP2.17
Rot. Bonds3

About 5-(2-methoxycyclohexa-1,3-dien-1-yl)-1,4-dioxine-2-carbaldehyde

5-(2-methoxycyclohexa-1,3-dien-1-yl)-1,4-dioxine-2-carbaldehyde (PubChem CID 87151094) has the molecular formula C12H12O4 and a molecular weight of 220.22 g/mol. Its IUPAC name is 5-(2-methoxycyclohexa-1,3-dien-1-yl)-1,4-dioxine-2-carbaldehyde.

Molecular Properties

Compound Name5-(2-methoxycyclohexa-1,3-dien-1-yl)-1,4-dioxine-2-carbaldehyde
PubChem CID87151094
Molecular FormulaC12H12O4
Molecular Weight220.22 g/mol
Exact Mass220.07
IUPAC Name5-(2-methoxycyclohexa-1,3-dien-1-yl)-1,4-dioxine-2-carbaldehyde
SMILESCOC1=C(C2=COC(C=O)=CO2)CCC=C1
InChIInChI=1S/C12H12O4/c1-14-11-5-3-2-4-10(11)12-8-15-9(6-13)7-16-12/h3,5-8H,2,4H2,1H3
InChIKeyYCQMCISJMGQNOQ-UHFFFAOYSA-N
XLogP2.17
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2-methoxycyclohexa-1,3-dien-1-yl)-1,4-dioxine-2-carbaldehyde?
The IUPAC name of 5-(2-methoxycyclohexa-1,3-dien-1-yl)-1,4-dioxine-2-carbaldehyde (CID 87151094) is 5-(2-methoxycyclohexa-1,3-dien-1-yl)-1,4-dioxine-2-carbaldehyde.
What is the SMILES notation for 5-(2-methoxycyclohexa-1,3-dien-1-yl)-1,4-dioxine-2-carbaldehyde?
The canonical SMILES for 5-(2-methoxycyclohexa-1,3-dien-1-yl)-1,4-dioxine-2-carbaldehyde is COC1=C(C2=COC(C=O)=CO2)CCC=C1.
What is the InChIKey of 5-(2-methoxycyclohexa-1,3-dien-1-yl)-1,4-dioxine-2-carbaldehyde?
The InChIKey is YCQMCISJMGQNOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O4/c1-14-11-5-3-2-4-10(11)12-8-15-9(6-13)7-16-12/h3,5-8H,2,4H2,1H3.
What are the key properties of 5-(2-methoxycyclohexa-1,3-dien-1-yl)-1,4-dioxine-2-carbaldehyde?
5-(2-methoxycyclohexa-1,3-dien-1-yl)-1,4-dioxine-2-carbaldehyde has a molecular weight of 220.22 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methoxycyclohexa-1,3-dien-1-yl)-1,4-dioxine-2-carbaldehyde is sourced from PubChem (CID 87151094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).