ethane;3-methoxy-5-oxo-4-propanoylcyclohex-3-ene-1-carboxylic acid

C13H20O5 — CID 142034406

IUPACethane;3-methoxy-5-oxo-4-propanoylcyclohex-3-ene-1-carboxylic acid
SMILESCC.CCC(=O)C1=C(OC)CC(C(=O)O)CC1=O
InChIInChI=1S/C11H14O5.C2H6/c1-3-7(12)10-8(13)4-6(11(14)15)5-9(10)16-2;1-2/h6H,3-5H2,1-2H3,(H,14,15);1-2H3
InChIKeyICLYODLZZBWJJO-UHFFFAOYSA-N
MW256.30 g/mol
LogP1.96
Rot. Bonds4

About ethane;3-methoxy-5-oxo-4-propanoylcyclohex-3-ene-1-carboxylic acid

ethane;3-methoxy-5-oxo-4-propanoylcyclohex-3-ene-1-carboxylic acid (PubChem CID 142034406) has the molecular formula C13H20O5 and a molecular weight of 256.30 g/mol. Its IUPAC name is ethane;3-methoxy-5-oxo-4-propanoylcyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Nameethane;3-methoxy-5-oxo-4-propanoylcyclohex-3-ene-1-carboxylic acid
PubChem CID142034406
Molecular FormulaC13H20O5
Molecular Weight256.30 g/mol
Exact Mass256.13
IUPAC Nameethane;3-methoxy-5-oxo-4-propanoylcyclohex-3-ene-1-carboxylic acid
SMILESCC.CCC(=O)C1=C(OC)CC(C(=O)O)CC1=O
InChIInChI=1S/C11H14O5.C2H6/c1-3-7(12)10-8(13)4-6(11(14)15)5-9(10)16-2;1-2/h6H,3-5H2,1-2H3,(H,14,15);1-2H3
InChIKeyICLYODLZZBWJJO-UHFFFAOYSA-N
XLogP1.96
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

3-(2-Hydroxy-4,4-dimethyl-6-oxocyclohex-1-en-1-yl)-4-oxopentanoic acid
CID 597086
4-Cyclopropanecarbonyl-3-cyclopropanecarbonyloxy-5-oxo-cyclohex-3-enecarboxylic acid ethyl ester
CID 44312836
Sarcophytonone
CID 44514015
alpha-Tocopheronic acid
CID 67764516
7-(2,4,5-Trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)octanoic acid
CID 19088066
Methyl 3,3-bis(2-hydroxy-6-oxocyclohexen-1-yl)propanoate
CID 6495136
3-Hydroxy-5-oxo-4-butyryl-cyclohex-3-ene-1-carboxylic acid ethyl ester
CID 13391525
3-Hydroxy-5-oxo-4-propionyl-cyclohex-3-ene-1-pentanoic acid
CID 85616041
2,5-dioxo-4,6,7,8-tetrahydro-3H-chromene-7-carboxylic acid
CID 10584550
4-Methyl-6-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexanoic acid
CID 12790679
Ethyl 4-(1-hydroxypropylidene)-3,5-dioxocyclohexane-1-carboxylate
CID 13391498
Methyl 4-(1-hydroxypropylidene)-3,5-dioxocyclohexane-1-carboxylate
CID 13391534

Frequently Asked Questions

What is the IUPAC name of ethane;3-methoxy-5-oxo-4-propanoylcyclohex-3-ene-1-carboxylic acid?
The IUPAC name of ethane;3-methoxy-5-oxo-4-propanoylcyclohex-3-ene-1-carboxylic acid (CID 142034406) is ethane;3-methoxy-5-oxo-4-propanoylcyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for ethane;3-methoxy-5-oxo-4-propanoylcyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for ethane;3-methoxy-5-oxo-4-propanoylcyclohex-3-ene-1-carboxylic acid is CC.CCC(=O)C1=C(OC)CC(C(=O)O)CC1=O.
What is the InChIKey of ethane;3-methoxy-5-oxo-4-propanoylcyclohex-3-ene-1-carboxylic acid?
The InChIKey is ICLYODLZZBWJJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O5.C2H6/c1-3-7(12)10-8(13)4-6(11(14)15)5-9(10)16-2;1-2/h6H,3-5H2,1-2H3,(H,14,15);1-2H3.
What are the key properties of ethane;3-methoxy-5-oxo-4-propanoylcyclohex-3-ene-1-carboxylic acid?
ethane;3-methoxy-5-oxo-4-propanoylcyclohex-3-ene-1-carboxylic acid has a molecular weight of 256.30 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-methoxy-5-oxo-4-propanoylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 142034406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).