3-(1-methoxy-4-oxocyclohexa-2,5-dien-1-yl)propanal

C10H12O3 — CID 57355112

IUPAC3-(1-methoxy-4-oxocyclohexa-2,5-dien-1-yl)propanal
SMILESCOC1(CCC=O)C=CC(=O)C=C1
InChIInChI=1S/C10H12O3/c1-13-10(5-2-8-11)6-3-9(12)4-7-10/h3-4,6-8H,2,5H2,1H3
InChIKeyQSMLXFHNKKKKGN-UHFFFAOYSA-N
MW180.20 g/mol
LogP1.05
Rot. Bonds4

About 3-(1-methoxy-4-oxocyclohexa-2,5-dien-1-yl)propanal

3-(1-methoxy-4-oxocyclohexa-2,5-dien-1-yl)propanal (PubChem CID 57355112) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is 3-(1-methoxy-4-oxocyclohexa-2,5-dien-1-yl)propanal.

Molecular Properties

Compound Name3-(1-methoxy-4-oxocyclohexa-2,5-dien-1-yl)propanal
PubChem CID57355112
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Name3-(1-methoxy-4-oxocyclohexa-2,5-dien-1-yl)propanal
SMILESCOC1(CCC=O)C=CC(=O)C=C1
InChIInChI=1S/C10H12O3/c1-13-10(5-2-8-11)6-3-9(12)4-7-10/h3-4,6-8H,2,5H2,1H3
InChIKeyQSMLXFHNKKKKGN-UHFFFAOYSA-N
XLogP1.05
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 51.05
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 3-(1-methoxy-4-oxocyclohexa-2,5-dien-1-yl)propanal?
The IUPAC name of 3-(1-methoxy-4-oxocyclohexa-2,5-dien-1-yl)propanal (CID 57355112) is 3-(1-methoxy-4-oxocyclohexa-2,5-dien-1-yl)propanal.
What is the SMILES notation for 3-(1-methoxy-4-oxocyclohexa-2,5-dien-1-yl)propanal?
The canonical SMILES for 3-(1-methoxy-4-oxocyclohexa-2,5-dien-1-yl)propanal is COC1(CCC=O)C=CC(=O)C=C1.
What is the InChIKey of 3-(1-methoxy-4-oxocyclohexa-2,5-dien-1-yl)propanal?
The InChIKey is QSMLXFHNKKKKGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3/c1-13-10(5-2-8-11)6-3-9(12)4-7-10/h3-4,6-8H,2,5H2,1H3.
What are the key properties of 3-(1-methoxy-4-oxocyclohexa-2,5-dien-1-yl)propanal?
3-(1-methoxy-4-oxocyclohexa-2,5-dien-1-yl)propanal has a molecular weight of 180.20 g/mol, XLogP of 1.05, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methoxy-4-oxocyclohexa-2,5-dien-1-yl)propanal is sourced from PubChem (CID 57355112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).