methyl 10-ethenyl-9-oxo-3-oxabicyclo[4.3.1]decane-1-carboxylate

C13H18O4 — CID 162419139

IUPACmethyl 10-ethenyl-9-oxo-3-oxabicyclo[4.3.1]decane-1-carboxylate
SMILESC=CC1C2CCOCC1(C(=O)OC)C(=O)CC2
InChIInChI=1S/C13H18O4/c1-3-10-9-4-5-11(14)13(10,12(15)16-2)8-17-7-6-9/h3,9-10H,1,4-8H2,2H3
InChIKeyHQDXAHROFNKLCV-UHFFFAOYSA-N
MW238.28 g/mol
LogP1.35
Rot. Bonds2

About methyl 10-ethenyl-9-oxo-3-oxabicyclo[4.3.1]decane-1-carboxylate

methyl 10-ethenyl-9-oxo-3-oxabicyclo[4.3.1]decane-1-carboxylate (PubChem CID 162419139) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is methyl 10-ethenyl-9-oxo-3-oxabicyclo[4.3.1]decane-1-carboxylate.

Molecular Properties

Compound Namemethyl 10-ethenyl-9-oxo-3-oxabicyclo[4.3.1]decane-1-carboxylate
PubChem CID162419139
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Namemethyl 10-ethenyl-9-oxo-3-oxabicyclo[4.3.1]decane-1-carboxylate
SMILESC=CC1C2CCOCC1(C(=O)OC)C(=O)CC2
InChIInChI=1S/C13H18O4/c1-3-10-9-4-5-11(14)13(10,12(15)16-2)8-17-7-6-9/h3,9-10H,1,4-8H2,2H3
InChIKeyHQDXAHROFNKLCV-UHFFFAOYSA-N
XLogP1.35
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 10-ethenyl-9-oxo-3-oxabicyclo[4.3.1]decane-1-carboxylate?
The IUPAC name of methyl 10-ethenyl-9-oxo-3-oxabicyclo[4.3.1]decane-1-carboxylate (CID 162419139) is methyl 10-ethenyl-9-oxo-3-oxabicyclo[4.3.1]decane-1-carboxylate.
What is the SMILES notation for methyl 10-ethenyl-9-oxo-3-oxabicyclo[4.3.1]decane-1-carboxylate?
The canonical SMILES for methyl 10-ethenyl-9-oxo-3-oxabicyclo[4.3.1]decane-1-carboxylate is C=CC1C2CCOCC1(C(=O)OC)C(=O)CC2.
What is the InChIKey of methyl 10-ethenyl-9-oxo-3-oxabicyclo[4.3.1]decane-1-carboxylate?
The InChIKey is HQDXAHROFNKLCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-3-10-9-4-5-11(14)13(10,12(15)16-2)8-17-7-6-9/h3,9-10H,1,4-8H2,2H3.
What are the key properties of methyl 10-ethenyl-9-oxo-3-oxabicyclo[4.3.1]decane-1-carboxylate?
methyl 10-ethenyl-9-oxo-3-oxabicyclo[4.3.1]decane-1-carboxylate has a molecular weight of 238.28 g/mol, XLogP of 1.35, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 10-ethenyl-9-oxo-3-oxabicyclo[4.3.1]decane-1-carboxylate is sourced from PubChem (CID 162419139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).