methyl 8-oxo-7-prop-2-enyl-1,4-dioxaspiro[4.5]decane-7-carboxylate

C13H18O5 — CID 11118603

IUPACmethyl 8-oxo-7-prop-2-enyl-1,4-dioxaspiro[4.5]decane-7-carboxylate
SMILESC=CCC1(C(=O)OC)CC2(CCC1=O)OCCO2
InChIInChI=1S/C13H18O5/c1-3-5-12(11(15)16-2)9-13(6-4-10(12)14)17-7-8-18-13/h3H,1,4-9H2,2H3
InChIKeyQCUIYXPWMIQPOS-UHFFFAOYSA-N
MW254.28 g/mol
LogP1.22
Rot. Bonds3

About methyl 8-oxo-7-prop-2-enyl-1,4-dioxaspiro[4.5]decane-7-carboxylate

methyl 8-oxo-7-prop-2-enyl-1,4-dioxaspiro[4.5]decane-7-carboxylate (PubChem CID 11118603) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is methyl 8-oxo-7-prop-2-enyl-1,4-dioxaspiro[4.5]decane-7-carboxylate.

Molecular Properties

Compound Namemethyl 8-oxo-7-prop-2-enyl-1,4-dioxaspiro[4.5]decane-7-carboxylate
PubChem CID11118603
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Namemethyl 8-oxo-7-prop-2-enyl-1,4-dioxaspiro[4.5]decane-7-carboxylate
SMILESC=CCC1(C(=O)OC)CC2(CCC1=O)OCCO2
InChIInChI=1S/C13H18O5/c1-3-5-12(11(15)16-2)9-13(6-4-10(12)14)17-7-8-18-13/h3H,1,4-9H2,2H3
InChIKeyQCUIYXPWMIQPOS-UHFFFAOYSA-N
XLogP1.22
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 51.22
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 8-oxo-7-prop-2-enyl-1,4-dioxaspiro[4.5]decane-7-carboxylate?
The IUPAC name of methyl 8-oxo-7-prop-2-enyl-1,4-dioxaspiro[4.5]decane-7-carboxylate (CID 11118603) is methyl 8-oxo-7-prop-2-enyl-1,4-dioxaspiro[4.5]decane-7-carboxylate.
What is the SMILES notation for methyl 8-oxo-7-prop-2-enyl-1,4-dioxaspiro[4.5]decane-7-carboxylate?
The canonical SMILES for methyl 8-oxo-7-prop-2-enyl-1,4-dioxaspiro[4.5]decane-7-carboxylate is C=CCC1(C(=O)OC)CC2(CCC1=O)OCCO2.
What is the InChIKey of methyl 8-oxo-7-prop-2-enyl-1,4-dioxaspiro[4.5]decane-7-carboxylate?
The InChIKey is QCUIYXPWMIQPOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O5/c1-3-5-12(11(15)16-2)9-13(6-4-10(12)14)17-7-8-18-13/h3H,1,4-9H2,2H3.
What are the key properties of methyl 8-oxo-7-prop-2-enyl-1,4-dioxaspiro[4.5]decane-7-carboxylate?
methyl 8-oxo-7-prop-2-enyl-1,4-dioxaspiro[4.5]decane-7-carboxylate has a molecular weight of 254.28 g/mol, XLogP of 1.22, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-oxo-7-prop-2-enyl-1,4-dioxaspiro[4.5]decane-7-carboxylate is sourced from PubChem (CID 11118603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).