3-(5-methoxy-4-oxocyclohex-2-en-1-yl)prop-2-enal

C10H12O3 — CID 91512857

IUPAC3-(5-methoxy-4-oxocyclohex-2-en-1-yl)prop-2-enal
SMILESCOC1CC(C=CC=O)C=CC1=O
InChIInChI=1S/C10H12O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-6,8,10H,7H2,1H3
InChIKeySDQFOZGTEDDLAB-UHFFFAOYSA-N
MW180.20 g/mol
LogP0.90
Rot. Bonds3

About 3-(5-methoxy-4-oxocyclohex-2-en-1-yl)prop-2-enal

3-(5-methoxy-4-oxocyclohex-2-en-1-yl)prop-2-enal (PubChem CID 91512857) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is 3-(5-methoxy-4-oxocyclohex-2-en-1-yl)prop-2-enal.

Molecular Properties

Compound Name3-(5-methoxy-4-oxocyclohex-2-en-1-yl)prop-2-enal
PubChem CID91512857
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Name3-(5-methoxy-4-oxocyclohex-2-en-1-yl)prop-2-enal
SMILESCOC1CC(C=CC=O)C=CC1=O
InChIInChI=1S/C10H12O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-6,8,10H,7H2,1H3
InChIKeySDQFOZGTEDDLAB-UHFFFAOYSA-N
XLogP0.90
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-(3-Hydroxyprop-1-enyl)-6-methoxycyclohex-2-en-1-one
CID 54177069
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-Cyclohexen-1-one, 6-methoxy-
CID 11083897
6-Ethoxy-6-methyl-2-cyclohexenone
CID 537457
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
[(1S,6S)-6-methyl-2-oxocyclohex-3-en-1-yl] acetate
CID 130965023
(5,5-Dimethyl-2-oxocyclohex-3-en-1-yl) formate
CID 18320359
Ethyl (6-methyl-2-oxocyclohex-3-en-1-yl) carbonate
CID 21804644
5-Methoxy-4-oxo-2-propanoylcyclohexa-2,5-diene-1-carbaldehyde
CID 89033644

Frequently Asked Questions

What is the IUPAC name of 3-(5-methoxy-4-oxocyclohex-2-en-1-yl)prop-2-enal?
The IUPAC name of 3-(5-methoxy-4-oxocyclohex-2-en-1-yl)prop-2-enal (CID 91512857) is 3-(5-methoxy-4-oxocyclohex-2-en-1-yl)prop-2-enal.
What is the SMILES notation for 3-(5-methoxy-4-oxocyclohex-2-en-1-yl)prop-2-enal?
The canonical SMILES for 3-(5-methoxy-4-oxocyclohex-2-en-1-yl)prop-2-enal is COC1CC(C=CC=O)C=CC1=O.
What is the InChIKey of 3-(5-methoxy-4-oxocyclohex-2-en-1-yl)prop-2-enal?
The InChIKey is SDQFOZGTEDDLAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-6,8,10H,7H2,1H3.
What are the key properties of 3-(5-methoxy-4-oxocyclohex-2-en-1-yl)prop-2-enal?
3-(5-methoxy-4-oxocyclohex-2-en-1-yl)prop-2-enal has a molecular weight of 180.20 g/mol, XLogP of 0.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methoxy-4-oxocyclohex-2-en-1-yl)prop-2-enal is sourced from PubChem (CID 91512857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).