4-[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]but-3-ynyl acetate

C13H16O2 — CID 11961648

IUPAC4-[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]but-3-ynyl acetate
SMILESCC(=O)OCCC#C[C@H]1C[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C13H16O2/c1-10(14)15-7-3-2-4-12-8-11-5-6-13(12)9-11/h5-6,11-13H,3,7-9H2,1H3/t11-,12-,13-/m0/s1
InChIKeyMOOPOOFMKICXGH-AVGNSLFASA-N
MW204.27 g/mol
LogP2.16
Rot. Bonds2

About 4-[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]but-3-ynyl acetate

4-[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]but-3-ynyl acetate (PubChem CID 11961648) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is 4-[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]but-3-ynyl acetate.

Molecular Properties

Compound Name4-[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]but-3-ynyl acetate
PubChem CID11961648
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Name4-[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]but-3-ynyl acetate
SMILESCC(=O)OCCC#C[C@H]1C[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C13H16O2/c1-10(14)15-7-3-2-4-12-8-11-5-6-13(12)9-11/h5-6,11-13H,3,7-9H2,1H3/t11-,12-,13-/m0/s1
InChIKeyMOOPOOFMKICXGH-AVGNSLFASA-N
XLogP2.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]but-3-ynyl acetate?
The IUPAC name of 4-[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]but-3-ynyl acetate (CID 11961648) is 4-[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]but-3-ynyl acetate.
What is the SMILES notation for 4-[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]but-3-ynyl acetate?
The canonical SMILES for 4-[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]but-3-ynyl acetate is CC(=O)OCCC#C[C@H]1C[C@@H]2C=C[C@H]1C2.
What is the InChIKey of 4-[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]but-3-ynyl acetate?
The InChIKey is MOOPOOFMKICXGH-AVGNSLFASA-N. The full InChI is InChI=1S/C13H16O2/c1-10(14)15-7-3-2-4-12-8-11-5-6-13(12)9-11/h5-6,11-13H,3,7-9H2,1H3/t11-,12-,13-/m0/s1.
What are the key properties of 4-[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]but-3-ynyl acetate?
4-[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]but-3-ynyl acetate has a molecular weight of 204.27 g/mol, XLogP of 2.16, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]but-3-ynyl acetate is sourced from PubChem (CID 11961648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).