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

C12H13ClO4 — CID 141244271

IUPAC(9-chloro-2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-6-yl) prop-2-enoate
SMILESC=CC(=O)OC12C(=O)OC3C(C)C(CC31)C2Cl
InChIInChI=1S/C12H13ClO4/c1-3-8(14)17-12-7-4-6(10(12)13)5(2)9(7)16-11(12)15/h3,5-7,9-10H,1,4H2,2H3
InChIKeyZFZGDJUOEQELOQ-UHFFFAOYSA-N
MW256.69 g/mol
LogP1.27
Rot. Bonds2

About (9-chloro-2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-6-yl) prop-2-enoate

(9-chloro-2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-6-yl) prop-2-enoate (PubChem CID 141244271) has the molecular formula C12H13ClO4 and a molecular weight of 256.69 g/mol. Its IUPAC name is (9-chloro-2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-6-yl) prop-2-enoate.

Molecular Properties

Compound Name(9-chloro-2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-6-yl) prop-2-enoate
PubChem CID141244271
Molecular FormulaC12H13ClO4
Molecular Weight256.69 g/mol
Exact Mass256.05
IUPAC Name(9-chloro-2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-6-yl) prop-2-enoate
SMILESC=CC(=O)OC12C(=O)OC3C(C)C(CC31)C2Cl
InChIInChI=1S/C12H13ClO4/c1-3-8(14)17-12-7-4-6(10(12)13)5(2)9(7)16-11(12)15/h3,5-7,9-10H,1,4H2,2H3
InChIKeyZFZGDJUOEQELOQ-UHFFFAOYSA-N
XLogP1.27
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.69
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (9-chloro-2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-6-yl) prop-2-enoate with MolForge

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Related Compounds

(2,2-dimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-6-yl) prop-2-enoate
CID 141243860
(2-hydroxy-3-methyl-5,8-dioxo-1,4-dioxocan-2-yl) prop-2-enoate
CID 141084694
(4-oxo-5-oxatetracyclo[4.4.0.02,8.02,10]decan-7-yl) prop-2-enoate
CID 130238825
(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
(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-1-yl) prop-2-enoate
CID 141285196
(8-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) prop-2-enoate
CID 22168877
(1-methyl-3-oxocyclobutyl) prop-2-enoate
CID 154597536
ethane;(2-methyl-1-adamantyl) prop-2-enoate
CID 174890860
(2-methyl-1,4-dioxan-2-yl) prop-2-enoate
CID 58183630
(5-methyl-2-oxooxolan-3-yl)methyl prop-2-enoate
CID 163217032

Frequently Asked Questions

What is the IUPAC name of (9-chloro-2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-6-yl) prop-2-enoate?
The IUPAC name of (9-chloro-2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-6-yl) prop-2-enoate (CID 141244271) is (9-chloro-2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-6-yl) prop-2-enoate.
What is the SMILES notation for (9-chloro-2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-6-yl) prop-2-enoate?
The canonical SMILES for (9-chloro-2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-6-yl) prop-2-enoate is C=CC(=O)OC12C(=O)OC3C(C)C(CC31)C2Cl.
What is the InChIKey of (9-chloro-2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-6-yl) prop-2-enoate?
The InChIKey is ZFZGDJUOEQELOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO4/c1-3-8(14)17-12-7-4-6(10(12)13)5(2)9(7)16-11(12)15/h3,5-7,9-10H,1,4H2,2H3.
What are the key properties of (9-chloro-2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-6-yl) prop-2-enoate?
(9-chloro-2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-6-yl) prop-2-enoate has a molecular weight of 256.69 g/mol, XLogP of 1.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9-chloro-2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-6-yl) prop-2-enoate is sourced from PubChem (CID 141244271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).