(2,2-dimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-6-yl) prop-2-enoate

C13H16O4 — CID 141243860

IUPAC(2,2-dimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-6-yl) prop-2-enoate
SMILESC=CC(=O)OC12CC3CC1C(OC2=O)C3(C)C
InChIInChI=1S/C13H16O4/c1-4-9(14)17-13-6-7-5-8(13)10(12(7,2)3)16-11(13)15/h4,7-8,10H,1,5-6H2,2-3H3
InChIKeySQPAFZODUFFPRC-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.45
Rot. Bonds2

About (2,2-dimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-6-yl) prop-2-enoate

(2,2-dimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-6-yl) prop-2-enoate (PubChem CID 141243860) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is (2,2-dimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-6-yl) prop-2-enoate.

Molecular Properties

Compound Name(2,2-dimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-6-yl) prop-2-enoate
PubChem CID141243860
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name(2,2-dimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-6-yl) prop-2-enoate
SMILESC=CC(=O)OC12CC3CC1C(OC2=O)C3(C)C
InChIInChI=1S/C13H16O4/c1-4-9(14)17-13-6-7-5-8(13)10(12(7,2)3)16-11(13)15/h4,7-8,10H,1,5-6H2,2-3H3
InChIKeySQPAFZODUFFPRC-UHFFFAOYSA-N
XLogP1.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.45
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

2,2-dimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonitrile
CID 59380735
(9-chloro-2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-6-yl) prop-2-enoate
CID 141244271
(8-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) prop-2-enoate
CID 22168877
(6,9-dimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-3-yl) prop-2-enoate
CID 151764995
(2,2,3-trimethyl-5-oxooxolan-3-yl) prop-2-enoate
CID 22650073
(2-methyl-5-oxooxolan-2-yl) prop-2-enoate
CID 67204162
(1-methyl-3-oxocyclobutyl) prop-2-enoate
CID 154597536
(2,5-dimethyl-2-adamantyl) prop-2-enoate
CID 58844013
(5-methyl-2-propan-2-yl-2-adamantyl) prop-2-enoate
CID 58734607
(2-hydroxy-3-methyl-5,8-dioxo-1,4-dioxocan-2-yl) prop-2-enoate
CID 141084694
(2-methyl-1,4-dioxan-2-yl) prop-2-enoate
CID 58183630
[2-(2-oxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl] prop-2-enoate
CID 59392253

Frequently Asked Questions

What is the IUPAC name of (2,2-dimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-6-yl) prop-2-enoate?
The IUPAC name of (2,2-dimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-6-yl) prop-2-enoate (CID 141243860) is (2,2-dimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-6-yl) prop-2-enoate.
What is the SMILES notation for (2,2-dimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-6-yl) prop-2-enoate?
The canonical SMILES for (2,2-dimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-6-yl) prop-2-enoate is C=CC(=O)OC12CC3CC1C(OC2=O)C3(C)C.
What is the InChIKey of (2,2-dimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-6-yl) prop-2-enoate?
The InChIKey is SQPAFZODUFFPRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-4-9(14)17-13-6-7-5-8(13)10(12(7,2)3)16-11(13)15/h4,7-8,10H,1,5-6H2,2-3H3.
What are the key properties of (2,2-dimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-6-yl) prop-2-enoate?
(2,2-dimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-6-yl) prop-2-enoate has a molecular weight of 236.27 g/mol, XLogP of 1.45, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-6-yl) prop-2-enoate is sourced from PubChem (CID 141243860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).