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

C13H16O2 — CID 73154310

IUPAC4-(2-bicyclo[2.2.1]hept-5-enyl)but-3-ynyl acetate
SMILESCC(=O)OCCC#CC1CC2C=CC1C2
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
InChIKeyMOOPOOFMKICXGH-UHFFFAOYSA-N
MW204.27 g/mol
LogP2.16
Rot. Bonds2

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

4-(2-bicyclo[2.2.1]hept-5-enyl)but-3-ynyl acetate (PubChem CID 73154310) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is 4-(2-bicyclo[2.2.1]hept-5-enyl)but-3-ynyl acetate.

Molecular Properties

Compound Name4-(2-bicyclo[2.2.1]hept-5-enyl)but-3-ynyl acetate
PubChem CID73154310
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Name4-(2-bicyclo[2.2.1]hept-5-enyl)but-3-ynyl acetate
SMILESCC(=O)OCCC#CC1CC2C=CC1C2
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
InChIKeyMOOPOOFMKICXGH-UHFFFAOYSA-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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Related Compounds

4-[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]but-3-ynyl acetate
CID 11961648
3-(2-bicyclo[2.2.1]hept-5-enyl)prop-2-ynyl methyl carbonate
CID 101413053
7-(2-bicyclo[2.2.1]hept-5-enyl)heptyl acetate
CID 59748148
2-(2-bicyclo[2.2.2]oct-5-enyl)ethyl acetate
CID 13457032
bicyclo[2.2.1]hept-2-ene;2-methoxyethyl acetate
CID 66605117
hex-3-ynyl acetate
CID 11622344
5-acetyloxypent-3-ynyl acetate
CID 58361952
[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl] acetate
CID 1268036
2-[(1S,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]oxyethyl (1S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 71023765
1-[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]ethanone
CID 11869221
ethyl (1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 10899051
[(5E,7E)-12-acetyloxydodeca-5,7-dien-3,9-diynyl] acetate
CID 139252459

Frequently Asked Questions

What is the IUPAC name of 4-(2-bicyclo[2.2.1]hept-5-enyl)but-3-ynyl acetate?
The IUPAC name of 4-(2-bicyclo[2.2.1]hept-5-enyl)but-3-ynyl acetate (CID 73154310) is 4-(2-bicyclo[2.2.1]hept-5-enyl)but-3-ynyl acetate.
What is the SMILES notation for 4-(2-bicyclo[2.2.1]hept-5-enyl)but-3-ynyl acetate?
The canonical SMILES for 4-(2-bicyclo[2.2.1]hept-5-enyl)but-3-ynyl acetate is CC(=O)OCCC#CC1CC2C=CC1C2.
What is the InChIKey of 4-(2-bicyclo[2.2.1]hept-5-enyl)but-3-ynyl acetate?
The InChIKey is MOOPOOFMKICXGH-UHFFFAOYSA-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.
What are the key properties of 4-(2-bicyclo[2.2.1]hept-5-enyl)but-3-ynyl acetate?
4-(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-(2-bicyclo[2.2.1]hept-5-enyl)but-3-ynyl acetate is sourced from PubChem (CID 73154310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).