4,5-dimethoxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde

C9H10O4 — CID 141178076

IUPAC4,5-dimethoxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde
SMILESCOC1=C(OC)C2OC2(C=O)C=C1
InChIInChI=1S/C9H10O4/c1-11-6-3-4-9(5-10)8(13-9)7(6)12-2/h3-5,8H,1-2H3
InChIKeyKKFAQEOWXMAMEQ-UHFFFAOYSA-N
MW182.17 g/mol
LogP0.40
Rot. Bonds3

About 4,5-dimethoxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde

4,5-dimethoxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde (PubChem CID 141178076) has the molecular formula C9H10O4 and a molecular weight of 182.17 g/mol. Its IUPAC name is 4,5-dimethoxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde.

Molecular Properties

Compound Name4,5-dimethoxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde
PubChem CID141178076
Molecular FormulaC9H10O4
Molecular Weight182.17 g/mol
Exact Mass182.06
IUPAC Name4,5-dimethoxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde
SMILESCOC1=C(OC)C2OC2(C=O)C=C1
InChIInChI=1S/C9H10O4/c1-11-6-3-4-9(5-10)8(13-9)7(6)12-2/h3-5,8H,1-2H3
InChIKeyKKFAQEOWXMAMEQ-UHFFFAOYSA-N
XLogP0.40
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.17
LogP ≤ 50.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Methyl 7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate
CID 12414263
Tert-butyl 7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate
CID 12488874
5-(Cyclopropylmethoxy)-4-(difluoromethoxy)-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde
CID 141274284
Methyl 6-deuterio-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate
CID 12414264
Methyl 2,6-dideuterio-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate
CID 134996809
1,5,6-Trimethoxycyclohexa-2,4-diene-1-carbaldehyde
CID 88244508
Ethyl 7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate
CID 101853750
4-Hydroxy-5-methoxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde
CID 141059555
5-Ethoxy-4-hydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde
CID 141062124
6aH-oxireno[2,3-g][1,3]benzodioxole-5a-carbaldehyde
CID 141198289
6-Hydroxy-5-methoxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde
CID 141242587
Butyl 7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate
CID 141311483

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethoxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde?
The IUPAC name of 4,5-dimethoxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde (CID 141178076) is 4,5-dimethoxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde.
What is the SMILES notation for 4,5-dimethoxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde?
The canonical SMILES for 4,5-dimethoxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde is COC1=C(OC)C2OC2(C=O)C=C1.
What is the InChIKey of 4,5-dimethoxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde?
The InChIKey is KKFAQEOWXMAMEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O4/c1-11-6-3-4-9(5-10)8(13-9)7(6)12-2/h3-5,8H,1-2H3.
What are the key properties of 4,5-dimethoxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde?
4,5-dimethoxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde has a molecular weight of 182.17 g/mol, XLogP of 0.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethoxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde is sourced from PubChem (CID 141178076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).