2-methylpropyl (2E)-2-[(1R,3R,5R)-3-ethenyl-6-bicyclo[3.2.0]heptanylidene]acetate

C15H22O2 — CID 129304454

IUPAC2-methylpropyl (2E)-2-[(1R,3R,5R)-3-ethenyl-6-bicyclo[3.2.0]heptanylidene]acetate
SMILESC=C[C@@H]1C[C@@H]2C/C(=C\C(=O)OCC(C)C)[C@@H]2C1
InChIInChI=1S/C15H22O2/c1-4-11-5-12-7-13(14(12)6-11)8-15(16)17-9-10(2)3/h4,8,10-12,14H,1,5-7,9H2,2-3H3/b13-8+/t11-,12-,14-/m1/s1
InChIKeyHQDHYFGKDKKMIS-WYUOYJLWSA-N
MW234.34 g/mol
LogP3.34
Rot. Bonds4

About 2-methylpropyl (2E)-2-[(1R,3R,5R)-3-ethenyl-6-bicyclo[3.2.0]heptanylidene]acetate

2-methylpropyl (2E)-2-[(1R,3R,5R)-3-ethenyl-6-bicyclo[3.2.0]heptanylidene]acetate (PubChem CID 129304454) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is 2-methylpropyl (2E)-2-[(1R,3R,5R)-3-ethenyl-6-bicyclo[3.2.0]heptanylidene]acetate.

Molecular Properties

Compound Name2-methylpropyl (2E)-2-[(1R,3R,5R)-3-ethenyl-6-bicyclo[3.2.0]heptanylidene]acetate
PubChem CID129304454
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name2-methylpropyl (2E)-2-[(1R,3R,5R)-3-ethenyl-6-bicyclo[3.2.0]heptanylidene]acetate
SMILESC=C[C@@H]1C[C@@H]2C/C(=C\C(=O)OCC(C)C)[C@@H]2C1
InChIInChI=1S/C15H22O2/c1-4-11-5-12-7-13(14(12)6-11)8-15(16)17-9-10(2)3/h4,8,10-12,14H,1,5-7,9H2,2-3H3/b13-8+/t11-,12-,14-/m1/s1
InChIKeyHQDHYFGKDKKMIS-WYUOYJLWSA-N
XLogP3.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-methylpropyl (2E)-2-[(1R,3R,5R)-3-ethenyl-6-bicyclo[3.2.0]heptanylidene]acetate with MolForge

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Related Compounds

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2-methylpropyl (E)-3-(4-formylcyclohexyl)prop-2-enoate
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bis(2-methylpropyl) 2,3,5,6-tetramethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 141232442
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CID 159366466

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl (2E)-2-[(1R,3R,5R)-3-ethenyl-6-bicyclo[3.2.0]heptanylidene]acetate?
The IUPAC name of 2-methylpropyl (2E)-2-[(1R,3R,5R)-3-ethenyl-6-bicyclo[3.2.0]heptanylidene]acetate (CID 129304454) is 2-methylpropyl (2E)-2-[(1R,3R,5R)-3-ethenyl-6-bicyclo[3.2.0]heptanylidene]acetate.
What is the SMILES notation for 2-methylpropyl (2E)-2-[(1R,3R,5R)-3-ethenyl-6-bicyclo[3.2.0]heptanylidene]acetate?
The canonical SMILES for 2-methylpropyl (2E)-2-[(1R,3R,5R)-3-ethenyl-6-bicyclo[3.2.0]heptanylidene]acetate is C=C[C@@H]1C[C@@H]2C/C(=C\C(=O)OCC(C)C)[C@@H]2C1.
What is the InChIKey of 2-methylpropyl (2E)-2-[(1R,3R,5R)-3-ethenyl-6-bicyclo[3.2.0]heptanylidene]acetate?
The InChIKey is HQDHYFGKDKKMIS-WYUOYJLWSA-N. The full InChI is InChI=1S/C15H22O2/c1-4-11-5-12-7-13(14(12)6-11)8-15(16)17-9-10(2)3/h4,8,10-12,14H,1,5-7,9H2,2-3H3/b13-8+/t11-,12-,14-/m1/s1.
What are the key properties of 2-methylpropyl (2E)-2-[(1R,3R,5R)-3-ethenyl-6-bicyclo[3.2.0]heptanylidene]acetate?
2-methylpropyl (2E)-2-[(1R,3R,5R)-3-ethenyl-6-bicyclo[3.2.0]heptanylidene]acetate has a molecular weight of 234.34 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl (2E)-2-[(1R,3R,5R)-3-ethenyl-6-bicyclo[3.2.0]heptanylidene]acetate is sourced from PubChem (CID 129304454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).