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

C13H14O4 — CID 126487489

IUPAC(4-oxo-5-oxatetracyclo[4.4.0.02,8.02,10]decan-7-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1C2OC(=O)CC34C1CC3C24
InChIInChI=1S/C13H14O4/c1-5(2)12(15)17-10-7-3-6-9-11(10)16-8(14)4-13(6,7)9/h6-7,9-11H,1,3-4H2,2H3
InChIKeyCQEIKZHAFVFYFB-UHFFFAOYSA-N
MW234.25 g/mol
LogP1.06
Rot. Bonds2

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

(4-oxo-5-oxatetracyclo[4.4.0.02,8.02,10]decan-7-yl) 2-methylprop-2-enoate (PubChem CID 126487489) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is (4-oxo-5-oxatetracyclo[4.4.0.02,8.02,10]decan-7-yl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(4-oxo-5-oxatetracyclo[4.4.0.02,8.02,10]decan-7-yl) 2-methylprop-2-enoate
PubChem CID126487489
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Name(4-oxo-5-oxatetracyclo[4.4.0.02,8.02,10]decan-7-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1C2OC(=O)CC34C1CC3C24
InChIInChI=1S/C13H14O4/c1-5(2)12(15)17-10-7-3-6-9-11(10)16-8(14)4-13(6,7)9/h6-7,9-11H,1,3-4H2,2H3
InChIKeyCQEIKZHAFVFYFB-UHFFFAOYSA-N
XLogP1.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.06
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

[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
(4-oxo-5-oxatetracyclo[4.4.0.02,8.02,10]decan-7-yl) prop-2-enoate
CID 130238825
(7-cyano-3-oxo-2-oxabicyclo[3.2.1]octan-8-yl) 2-methylprop-2-enoate
CID 66656800
[(1S)-6-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylprop-2-enoate
CID 129013614
(4-oxo-3-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylprop-2-enoate
CID 59460117
[(1S,6R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylprop-2-enoate
CID 67990971
oxiran-2-yl 2-methylprop-2-enoate
CID 20678066
methyl 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-7-carboxylate
CID 139915882
(5-oxo-4-oxatricyclo[4.2.1.03,7]non-6(9)-en-2-yl) 2-methylprop-2-enoate
CID 23108332
(6-fluoro-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate
CID 66950305
2-adamantyl 2-methylprop-2-enoate
CID 12039948
(2-methyl-6-oxo-2-adamantyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate
CID 160553132

Frequently Asked Questions

What is the IUPAC name of (4-oxo-5-oxatetracyclo[4.4.0.02,8.02,10]decan-7-yl) 2-methylprop-2-enoate?
The IUPAC name of (4-oxo-5-oxatetracyclo[4.4.0.02,8.02,10]decan-7-yl) 2-methylprop-2-enoate (CID 126487489) is (4-oxo-5-oxatetracyclo[4.4.0.02,8.02,10]decan-7-yl) 2-methylprop-2-enoate.
What is the SMILES notation for (4-oxo-5-oxatetracyclo[4.4.0.02,8.02,10]decan-7-yl) 2-methylprop-2-enoate?
The canonical SMILES for (4-oxo-5-oxatetracyclo[4.4.0.02,8.02,10]decan-7-yl) 2-methylprop-2-enoate is C=C(C)C(=O)OC1C2OC(=O)CC34C1CC3C24.
What is the InChIKey of (4-oxo-5-oxatetracyclo[4.4.0.02,8.02,10]decan-7-yl) 2-methylprop-2-enoate?
The InChIKey is CQEIKZHAFVFYFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O4/c1-5(2)12(15)17-10-7-3-6-9-11(10)16-8(14)4-13(6,7)9/h6-7,9-11H,1,3-4H2,2H3.
What are the key properties of (4-oxo-5-oxatetracyclo[4.4.0.02,8.02,10]decan-7-yl) 2-methylprop-2-enoate?
(4-oxo-5-oxatetracyclo[4.4.0.02,8.02,10]decan-7-yl) 2-methylprop-2-enoate has a molecular weight of 234.25 g/mol, XLogP of 1.06, 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) 2-methylprop-2-enoate is sourced from PubChem (CID 126487489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).