5-methoxy-4-oxocyclohex-2-ene-1-carbaldehyde

C8H10O3 — CID 91342175

IUPAC5-methoxy-4-oxocyclohex-2-ene-1-carbaldehyde
SMILESCOC1CC(C=O)C=CC1=O
InChIInChI=1S/C8H10O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-3,5-6,8H,4H2,1H3
InChIKeyYRMJJTFSSKYQGO-UHFFFAOYSA-N
MW154.16 g/mol
LogP0.35
Rot. Bonds2

About 5-methoxy-4-oxocyclohex-2-ene-1-carbaldehyde

5-methoxy-4-oxocyclohex-2-ene-1-carbaldehyde (PubChem CID 91342175) has the molecular formula C8H10O3 and a molecular weight of 154.16 g/mol. Its IUPAC name is 5-methoxy-4-oxocyclohex-2-ene-1-carbaldehyde.

Molecular Properties

Compound Name5-methoxy-4-oxocyclohex-2-ene-1-carbaldehyde
PubChem CID91342175
Molecular FormulaC8H10O3
Molecular Weight154.16 g/mol
Exact Mass154.06
IUPAC Name5-methoxy-4-oxocyclohex-2-ene-1-carbaldehyde
SMILESCOC1CC(C=O)C=CC1=O
InChIInChI=1S/C8H10O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-3,5-6,8H,4H2,1H3
InChIKeyYRMJJTFSSKYQGO-UHFFFAOYSA-N
XLogP0.35
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.16
LogP ≤ 50.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-Methoxy-4-prop-2-enylcyclohex-2-en-1-one
CID 54415987
2-methyl-3-(5-oxo-2H-pyran-2-yl)propanal
CID 44351567
2-methyl-3-(6-methyl-5-oxo-2H-pyran-2-yl)propanal
CID 44351602
2-methyl-3-[(6S)-5-oxo-2H-pyran-6-yl]propanal
CID 15747725
2-methyl-3-[(6R)-5-oxo-2H-pyran-6-yl]propanal
CID 15747726
3-(5-Methoxy-4-oxocyclohex-2-en-1-yl)prop-2-enal
CID 91512857
4-Acetyl-6-methoxycyclohex-2-en-1-one
CID 123307835
6-Methoxy-5-methylcyclohex-2-en-1-one
CID 123762561
2-methyl-3-[(2S,6S)-2-methyl-5-oxo-2H-pyran-6-yl]propanal
CID 15747716
6-Ethoxy-4-methylcyclohex-2-en-1-one
CID 130029918
2-methyl-3-(5-oxo-2H-pyran-6-yl)propanal
CID 130035451

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-4-oxocyclohex-2-ene-1-carbaldehyde?
The IUPAC name of 5-methoxy-4-oxocyclohex-2-ene-1-carbaldehyde (CID 91342175) is 5-methoxy-4-oxocyclohex-2-ene-1-carbaldehyde.
What is the SMILES notation for 5-methoxy-4-oxocyclohex-2-ene-1-carbaldehyde?
The canonical SMILES for 5-methoxy-4-oxocyclohex-2-ene-1-carbaldehyde is COC1CC(C=O)C=CC1=O.
What is the InChIKey of 5-methoxy-4-oxocyclohex-2-ene-1-carbaldehyde?
The InChIKey is YRMJJTFSSKYQGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-3,5-6,8H,4H2,1H3.
What are the key properties of 5-methoxy-4-oxocyclohex-2-ene-1-carbaldehyde?
5-methoxy-4-oxocyclohex-2-ene-1-carbaldehyde has a molecular weight of 154.16 g/mol, XLogP of 0.35, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-4-oxocyclohex-2-ene-1-carbaldehyde is sourced from PubChem (CID 91342175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).