4-methoxy-3-oxocyclohexane-1-carbaldehyde

C8H12O3 — CID 57117975

IUPAC4-methoxy-3-oxocyclohexane-1-carbaldehyde
SMILESCOC1CCC(C=O)CC1=O
InChIInChI=1S/C8H12O3/c1-11-8-3-2-6(5-9)4-7(8)10/h5-6,8H,2-4H2,1H3
InChIKeyLROUFZQXXGAGQP-UHFFFAOYSA-N
MW156.18 g/mol
LogP0.57
Rot. Bonds2

About 4-methoxy-3-oxocyclohexane-1-carbaldehyde

4-methoxy-3-oxocyclohexane-1-carbaldehyde (PubChem CID 57117975) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is 4-methoxy-3-oxocyclohexane-1-carbaldehyde.

Molecular Properties

Compound Name4-methoxy-3-oxocyclohexane-1-carbaldehyde
PubChem CID57117975
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Name4-methoxy-3-oxocyclohexane-1-carbaldehyde
SMILESCOC1CCC(C=O)CC1=O
InChIInChI=1S/C8H12O3/c1-11-8-3-2-6(5-9)4-7(8)10/h5-6,8H,2-4H2,1H3
InChIKeyLROUFZQXXGAGQP-UHFFFAOYSA-N
XLogP0.57
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 50.57
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 4-methoxy-3-oxocyclohexane-1-carbaldehyde?
The IUPAC name of 4-methoxy-3-oxocyclohexane-1-carbaldehyde (CID 57117975) is 4-methoxy-3-oxocyclohexane-1-carbaldehyde.
What is the SMILES notation for 4-methoxy-3-oxocyclohexane-1-carbaldehyde?
The canonical SMILES for 4-methoxy-3-oxocyclohexane-1-carbaldehyde is COC1CCC(C=O)CC1=O.
What is the InChIKey of 4-methoxy-3-oxocyclohexane-1-carbaldehyde?
The InChIKey is LROUFZQXXGAGQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3/c1-11-8-3-2-6(5-9)4-7(8)10/h5-6,8H,2-4H2,1H3.
What are the key properties of 4-methoxy-3-oxocyclohexane-1-carbaldehyde?
4-methoxy-3-oxocyclohexane-1-carbaldehyde has a molecular weight of 156.18 g/mol, XLogP of 0.57, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-oxocyclohexane-1-carbaldehyde is sourced from PubChem (CID 57117975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).