(5-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)methyl prop-2-enoate

C13H16O4 — CID 154536495

IUPAC(5-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)methyl prop-2-enoate
SMILESC=CC(=O)OCC1CC2CC1C1C(=O)OCC21
InChIInChI=1S/C13H16O4/c1-2-11(14)16-5-8-3-7-4-9(8)12-10(7)6-17-13(12)15/h2,7-10,12H,1,3-6H2
InChIKeyNVCOGAJWENLUTL-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.16
Rot. Bonds3

About (5-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)methyl prop-2-enoate

(5-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)methyl prop-2-enoate (PubChem CID 154536495) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is (5-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)methyl prop-2-enoate.

Molecular Properties

Compound Name(5-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)methyl prop-2-enoate
PubChem CID154536495
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name(5-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)methyl prop-2-enoate
SMILESC=CC(=O)OCC1CC2CC1C1C(=O)OCC21
InChIInChI=1S/C13H16O4/c1-2-11(14)16-5-8-3-7-4-9(8)12-10(7)6-17-13(12)15/h2,7-10,12H,1,3-6H2
InChIKeyNVCOGAJWENLUTL-UHFFFAOYSA-N
XLogP1.16
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.16
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

9-ethenoxy-4-oxatricyclo[5.2.1.02,6]decan-3-one
CID 22034576
9-amino-4-oxatricyclo[5.2.1.02,6]decan-3-one
CID 146529876
(12-oxo-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-4-yl) prop-2-enoate
CID 58667668
[4-(3-oxopent-4-enyl)-8-tricyclo[5.2.1.02,6]decanyl]methyl prop-2-enoate
CID 54552642
(E)-2-methyl-3-(5-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)prop-2-enoic acid
CID 67120343
(9-ethoxy-3-oxo-4-oxatricyclo[5.2.2.02,6]undecan-8-yl) prop-2-enoate
CID 23594296
(8-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) prop-2-enoate
CID 22168877
[8-(prop-2-enoyloxymethyl)-3-tricyclo[5.2.1.02,6]decanyl]methyl propanoate
CID 171754001
(5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl) prop-2-enoate
CID 22168890
1-O-[2-(2-methylprop-2-enoyloxy)ethyl] 4-O-(5-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) butanedioate
CID 59593728
(5-methyl-2-oxooxolan-3-yl)methyl prop-2-enoate
CID 163217032
oxiran-2-ylmethyl prop-2-enoate;sulfane
CID 174424436

Frequently Asked Questions

What is the IUPAC name of (5-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)methyl prop-2-enoate?
The IUPAC name of (5-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)methyl prop-2-enoate (CID 154536495) is (5-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)methyl prop-2-enoate.
What is the SMILES notation for (5-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)methyl prop-2-enoate?
The canonical SMILES for (5-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)methyl prop-2-enoate is C=CC(=O)OCC1CC2CC1C1C(=O)OCC21.
What is the InChIKey of (5-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)methyl prop-2-enoate?
The InChIKey is NVCOGAJWENLUTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-2-11(14)16-5-8-3-7-4-9(8)12-10(7)6-17-13(12)15/h2,7-10,12H,1,3-6H2.
What are the key properties of (5-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)methyl prop-2-enoate?
(5-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)methyl prop-2-enoate has a molecular weight of 236.27 g/mol, XLogP of 1.16, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)methyl prop-2-enoate is sourced from PubChem (CID 154536495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).