(4-oxo-5-oxatetracyclo[4.4.0.02,8.02,10]decan-7-yl) prop-2-enoate

C12H12O4 — CID 130238825

IUPAC(4-oxo-5-oxatetracyclo[4.4.0.02,8.02,10]decan-7-yl) prop-2-enoate
SMILESC=CC(=O)OC1C2OC(=O)CC34C1CC3C24
InChIInChI=1S/C12H12O4/c1-2-7(13)15-10-6-3-5-9-11(10)16-8(14)4-12(5,6)9/h2,5-6,9-11H,1,3-4H2
InChIKeyNFVXPPAXXCAIQE-UHFFFAOYSA-N
MW220.22 g/mol
LogP0.67
Rot. Bonds2

About (4-oxo-5-oxatetracyclo[4.4.0.02,8.02,10]decan-7-yl) prop-2-enoate

(4-oxo-5-oxatetracyclo[4.4.0.02,8.02,10]decan-7-yl) prop-2-enoate (PubChem CID 130238825) has the molecular formula C12H12O4 and a molecular weight of 220.22 g/mol. Its IUPAC name is (4-oxo-5-oxatetracyclo[4.4.0.02,8.02,10]decan-7-yl) prop-2-enoate.

Molecular Properties

Compound Name(4-oxo-5-oxatetracyclo[4.4.0.02,8.02,10]decan-7-yl) prop-2-enoate
PubChem CID130238825
Molecular FormulaC12H12O4
Molecular Weight220.22 g/mol
Exact Mass220.07
IUPAC Name(4-oxo-5-oxatetracyclo[4.4.0.02,8.02,10]decan-7-yl) prop-2-enoate
SMILESC=CC(=O)OC1C2OC(=O)CC34C1CC3C24
InChIInChI=1S/C12H12O4/c1-2-7(13)15-10-6-3-5-9-11(10)16-8(14)4-12(5,6)9/h2,5-6,9-11H,1,3-4H2
InChIKeyNFVXPPAXXCAIQE-UHFFFAOYSA-N
XLogP0.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 50.67
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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Related Compounds

(4-oxo-5-oxatetracyclo[4.4.0.02,8.02,10]decan-7-yl) 2-methylprop-2-enoate
CID 126487489
[2-oxo-2-[(4-oxo-5-oxatetracyclo[4.4.0.02,8.02,10]decan-7-yl)oxy]ethyl] 2-methylprop-2-enoate
CID 134170332
(6-oxooxan-3-yl) prop-2-enoate
CID 67203848
(6-oxooxan-2-yl) prop-2-enoate
CID 67204371
(9-chloro-2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-6-yl) prop-2-enoate
CID 141244271
(5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl) prop-2-enoate
CID 22168890
(2'-oxospiro[bicyclo[2.2.1]heptane-5,4'-oxolane]-2-yl) prop-2-enoate
CID 22709217
(5-ethyl-2-oxooxolan-3-yl) prop-2-enoate
CID 151484441
(2,6-dioxooxan-3-yl) prop-2-enoate
CID 150861721
(7-methyl-5-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) prop-2-enoate
CID 22168811
2,2,3,3,3-pentafluoropropyl 5-oxo-2-prop-2-enoyloxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 58918627
(2'-oxospiro[bicyclo[2.2.2]octane-5,4'-oxolane]-2-yl) prop-2-enoate
CID 147617954

Frequently Asked Questions

What is the IUPAC name of (4-oxo-5-oxatetracyclo[4.4.0.02,8.02,10]decan-7-yl) prop-2-enoate?
The IUPAC name of (4-oxo-5-oxatetracyclo[4.4.0.02,8.02,10]decan-7-yl) prop-2-enoate (CID 130238825) is (4-oxo-5-oxatetracyclo[4.4.0.02,8.02,10]decan-7-yl) prop-2-enoate.
What is the SMILES notation for (4-oxo-5-oxatetracyclo[4.4.0.02,8.02,10]decan-7-yl) prop-2-enoate?
The canonical SMILES for (4-oxo-5-oxatetracyclo[4.4.0.02,8.02,10]decan-7-yl) prop-2-enoate is C=CC(=O)OC1C2OC(=O)CC34C1CC3C24.
What is the InChIKey of (4-oxo-5-oxatetracyclo[4.4.0.02,8.02,10]decan-7-yl) prop-2-enoate?
The InChIKey is NFVXPPAXXCAIQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O4/c1-2-7(13)15-10-6-3-5-9-11(10)16-8(14)4-12(5,6)9/h2,5-6,9-11H,1,3-4H2.
What are the key properties of (4-oxo-5-oxatetracyclo[4.4.0.02,8.02,10]decan-7-yl) prop-2-enoate?
(4-oxo-5-oxatetracyclo[4.4.0.02,8.02,10]decan-7-yl) prop-2-enoate has a molecular weight of 220.22 g/mol, XLogP of 0.67, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-5-oxatetracyclo[4.4.0.02,8.02,10]decan-7-yl) prop-2-enoate is sourced from PubChem (CID 130238825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).