(7-oxo-6-oxabicyclo[3.2.1]oct-1-en-4-yl) 2-methylprop-2-enoate

C11H12O4 — CID 146750543

IUPAC(7-oxo-6-oxabicyclo[3.2.1]oct-1-en-4-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CC=C2CC1OC2=O
InChIInChI=1S/C11H12O4/c1-6(2)10(12)14-8-4-3-7-5-9(8)15-11(7)13/h3,8-9H,1,4-5H2,2H3
InChIKeyRNFMAGWCFVCOAL-UHFFFAOYSA-N
MW208.21 g/mol
LogP1.12
Rot. Bonds2

About (7-oxo-6-oxabicyclo[3.2.1]oct-1-en-4-yl) 2-methylprop-2-enoate

(7-oxo-6-oxabicyclo[3.2.1]oct-1-en-4-yl) 2-methylprop-2-enoate (PubChem CID 146750543) has the molecular formula C11H12O4 and a molecular weight of 208.21 g/mol. Its IUPAC name is (7-oxo-6-oxabicyclo[3.2.1]oct-1-en-4-yl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(7-oxo-6-oxabicyclo[3.2.1]oct-1-en-4-yl) 2-methylprop-2-enoate
PubChem CID146750543
Molecular FormulaC11H12O4
Molecular Weight208.21 g/mol
Exact Mass208.07
IUPAC Name(7-oxo-6-oxabicyclo[3.2.1]oct-1-en-4-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CC=C2CC1OC2=O
InChIInChI=1S/C11H12O4/c1-6(2)10(12)14-8-4-3-7-5-9(8)15-11(7)13/h3,8-9H,1,4-5H2,2H3
InChIKeyRNFMAGWCFVCOAL-UHFFFAOYSA-N
XLogP1.12
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.21
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7-oxo-6-oxabicyclo[3.2.1]oct-1-en-4-yl) 2-methylprop-2-enoate?
The IUPAC name of (7-oxo-6-oxabicyclo[3.2.1]oct-1-en-4-yl) 2-methylprop-2-enoate (CID 146750543) is (7-oxo-6-oxabicyclo[3.2.1]oct-1-en-4-yl) 2-methylprop-2-enoate.
What is the SMILES notation for (7-oxo-6-oxabicyclo[3.2.1]oct-1-en-4-yl) 2-methylprop-2-enoate?
The canonical SMILES for (7-oxo-6-oxabicyclo[3.2.1]oct-1-en-4-yl) 2-methylprop-2-enoate is C=C(C)C(=O)OC1CC=C2CC1OC2=O.
What is the InChIKey of (7-oxo-6-oxabicyclo[3.2.1]oct-1-en-4-yl) 2-methylprop-2-enoate?
The InChIKey is RNFMAGWCFVCOAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O4/c1-6(2)10(12)14-8-4-3-7-5-9(8)15-11(7)13/h3,8-9H,1,4-5H2,2H3.
What are the key properties of (7-oxo-6-oxabicyclo[3.2.1]oct-1-en-4-yl) 2-methylprop-2-enoate?
(7-oxo-6-oxabicyclo[3.2.1]oct-1-en-4-yl) 2-methylprop-2-enoate has a molecular weight of 208.21 g/mol, XLogP of 1.12, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-oxo-6-oxabicyclo[3.2.1]oct-1-en-4-yl) 2-methylprop-2-enoate is sourced from PubChem (CID 146750543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).