4-methoxy-3,4-dimethylcyclohexa-2,5-diene-1-carbaldehyde

C10H14O2 — CID 20504297

IUPAC4-methoxy-3,4-dimethylcyclohexa-2,5-diene-1-carbaldehyde
SMILESCOC1(C)C=CC(C=O)C=C1C
InChIInChI=1S/C10H14O2/c1-8-6-9(7-11)4-5-10(8,2)12-3/h4-7,9H,1-3H3
InChIKeySYQURXPAJRPYQD-UHFFFAOYSA-N
MW166.22 g/mol
LogP1.72
Rot. Bonds2

About 4-methoxy-3,4-dimethylcyclohexa-2,5-diene-1-carbaldehyde

4-methoxy-3,4-dimethylcyclohexa-2,5-diene-1-carbaldehyde (PubChem CID 20504297) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is 4-methoxy-3,4-dimethylcyclohexa-2,5-diene-1-carbaldehyde.

Molecular Properties

Compound Name4-methoxy-3,4-dimethylcyclohexa-2,5-diene-1-carbaldehyde
PubChem CID20504297
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name4-methoxy-3,4-dimethylcyclohexa-2,5-diene-1-carbaldehyde
SMILESCOC1(C)C=CC(C=O)C=C1C
InChIInChI=1S/C10H14O2/c1-8-6-9(7-11)4-5-10(8,2)12-3/h4-7,9H,1-3H3
InChIKeySYQURXPAJRPYQD-UHFFFAOYSA-N
XLogP1.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3,4-dimethylcyclohexa-2,5-diene-1-carbaldehyde?
The IUPAC name of 4-methoxy-3,4-dimethylcyclohexa-2,5-diene-1-carbaldehyde (CID 20504297) is 4-methoxy-3,4-dimethylcyclohexa-2,5-diene-1-carbaldehyde.
What is the SMILES notation for 4-methoxy-3,4-dimethylcyclohexa-2,5-diene-1-carbaldehyde?
The canonical SMILES for 4-methoxy-3,4-dimethylcyclohexa-2,5-diene-1-carbaldehyde is COC1(C)C=CC(C=O)C=C1C.
What is the InChIKey of 4-methoxy-3,4-dimethylcyclohexa-2,5-diene-1-carbaldehyde?
The InChIKey is SYQURXPAJRPYQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2/c1-8-6-9(7-11)4-5-10(8,2)12-3/h4-7,9H,1-3H3.
What are the key properties of 4-methoxy-3,4-dimethylcyclohexa-2,5-diene-1-carbaldehyde?
4-methoxy-3,4-dimethylcyclohexa-2,5-diene-1-carbaldehyde has a molecular weight of 166.22 g/mol, XLogP of 1.72, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3,4-dimethylcyclohexa-2,5-diene-1-carbaldehyde is sourced from PubChem (CID 20504297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).