methyl (1S)-1-(3-methoxy-3-oxopropyl)-5-methylidene-2-oxocyclohexane-1-carboxylate

C13H18O5 — CID 11043290

IUPACmethyl (1S)-1-(3-methoxy-3-oxopropyl)-5-methylidene-2-oxocyclohexane-1-carboxylate
SMILESC=C1CCC(=O)[C@@](CCC(=O)OC)(C(=O)OC)C1
InChIInChI=1S/C13H18O5/c1-9-4-5-10(14)13(8-9,12(16)18-3)7-6-11(15)17-2/h1,4-8H2,2-3H3/t13-/m0/s1
InChIKeyFPPOKQXCUVPTJW-ZDUSSCGKSA-N
MW254.28 g/mol
LogP1.41
Rot. Bonds4

About methyl (1S)-1-(3-methoxy-3-oxopropyl)-5-methylidene-2-oxocyclohexane-1-carboxylate

methyl (1S)-1-(3-methoxy-3-oxopropyl)-5-methylidene-2-oxocyclohexane-1-carboxylate (PubChem CID 11043290) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is methyl (1S)-1-(3-methoxy-3-oxopropyl)-5-methylidene-2-oxocyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S)-1-(3-methoxy-3-oxopropyl)-5-methylidene-2-oxocyclohexane-1-carboxylate
PubChem CID11043290
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Namemethyl (1S)-1-(3-methoxy-3-oxopropyl)-5-methylidene-2-oxocyclohexane-1-carboxylate
SMILESC=C1CCC(=O)[C@@](CCC(=O)OC)(C(=O)OC)C1
InChIInChI=1S/C13H18O5/c1-9-4-5-10(14)13(8-9,12(16)18-3)7-6-11(15)17-2/h1,4-8H2,2-3H3/t13-/m0/s1
InChIKeyFPPOKQXCUVPTJW-ZDUSSCGKSA-N
XLogP1.41
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (1S)-1-(3-methoxy-3-oxopropyl)-5-methylidene-2-oxocyclohexane-1-carboxylate?
The IUPAC name of methyl (1S)-1-(3-methoxy-3-oxopropyl)-5-methylidene-2-oxocyclohexane-1-carboxylate (CID 11043290) is methyl (1S)-1-(3-methoxy-3-oxopropyl)-5-methylidene-2-oxocyclohexane-1-carboxylate.
What is the SMILES notation for methyl (1S)-1-(3-methoxy-3-oxopropyl)-5-methylidene-2-oxocyclohexane-1-carboxylate?
The canonical SMILES for methyl (1S)-1-(3-methoxy-3-oxopropyl)-5-methylidene-2-oxocyclohexane-1-carboxylate is C=C1CCC(=O)[C@@](CCC(=O)OC)(C(=O)OC)C1.
What is the InChIKey of methyl (1S)-1-(3-methoxy-3-oxopropyl)-5-methylidene-2-oxocyclohexane-1-carboxylate?
The InChIKey is FPPOKQXCUVPTJW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H18O5/c1-9-4-5-10(14)13(8-9,12(16)18-3)7-6-11(15)17-2/h1,4-8H2,2-3H3/t13-/m0/s1.
What are the key properties of methyl (1S)-1-(3-methoxy-3-oxopropyl)-5-methylidene-2-oxocyclohexane-1-carboxylate?
methyl (1S)-1-(3-methoxy-3-oxopropyl)-5-methylidene-2-oxocyclohexane-1-carboxylate has a molecular weight of 254.28 g/mol, XLogP of 1.41, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S)-1-(3-methoxy-3-oxopropyl)-5-methylidene-2-oxocyclohexane-1-carboxylate is sourced from PubChem (CID 11043290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).