(3-formyloxy-5-methyl-2-bicyclo[2.2.1]heptanyl) prop-2-enoate

C12H16O4 — CID 89063658

IUPAC(3-formyloxy-5-methyl-2-bicyclo[2.2.1]heptanyl) prop-2-enoate
SMILESC=CC(=O)OC1C2CC(C)C(C2)C1OC=O
InChIInChI=1S/C12H16O4/c1-3-10(14)16-11-8-4-7(2)9(5-8)12(11)15-6-13/h3,6-9,11-12H,1,4-5H2,2H3
InChIKeyJMHNBAFFTSTWCD-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.30
Rot. Bonds4

About (3-formyloxy-5-methyl-2-bicyclo[2.2.1]heptanyl) prop-2-enoate

(3-formyloxy-5-methyl-2-bicyclo[2.2.1]heptanyl) prop-2-enoate (PubChem CID 89063658) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is (3-formyloxy-5-methyl-2-bicyclo[2.2.1]heptanyl) prop-2-enoate.

Molecular Properties

Compound Name(3-formyloxy-5-methyl-2-bicyclo[2.2.1]heptanyl) prop-2-enoate
PubChem CID89063658
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name(3-formyloxy-5-methyl-2-bicyclo[2.2.1]heptanyl) prop-2-enoate
SMILESC=CC(=O)OC1C2CC(C)C(C2)C1OC=O
InChIInChI=1S/C12H16O4/c1-3-10(14)16-11-8-4-7(2)9(5-8)12(11)15-6-13/h3,6-9,11-12H,1,4-5H2,2H3
InChIKeyJMHNBAFFTSTWCD-UHFFFAOYSA-N
XLogP1.30
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3-formyloxy-5-methyl-2-bicyclo[2.2.1]heptanyl) prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3-formyloxy-5-methyl-2-bicyclo[2.2.1]heptanyl) prop-2-enoate?
The IUPAC name of (3-formyloxy-5-methyl-2-bicyclo[2.2.1]heptanyl) prop-2-enoate (CID 89063658) is (3-formyloxy-5-methyl-2-bicyclo[2.2.1]heptanyl) prop-2-enoate.
What is the SMILES notation for (3-formyloxy-5-methyl-2-bicyclo[2.2.1]heptanyl) prop-2-enoate?
The canonical SMILES for (3-formyloxy-5-methyl-2-bicyclo[2.2.1]heptanyl) prop-2-enoate is C=CC(=O)OC1C2CC(C)C(C2)C1OC=O.
What is the InChIKey of (3-formyloxy-5-methyl-2-bicyclo[2.2.1]heptanyl) prop-2-enoate?
The InChIKey is JMHNBAFFTSTWCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-3-10(14)16-11-8-4-7(2)9(5-8)12(11)15-6-13/h3,6-9,11-12H,1,4-5H2,2H3.
What are the key properties of (3-formyloxy-5-methyl-2-bicyclo[2.2.1]heptanyl) prop-2-enoate?
(3-formyloxy-5-methyl-2-bicyclo[2.2.1]heptanyl) prop-2-enoate has a molecular weight of 224.26 g/mol, XLogP of 1.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-formyloxy-5-methyl-2-bicyclo[2.2.1]heptanyl) prop-2-enoate is sourced from PubChem (CID 89063658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).