[(1S,2R)-2-but-3-enyl-1-ethynylcyclohexyl] prop-2-enoate

C15H20O2 — CID 101153126

IUPAC[(1S,2R)-2-but-3-enyl-1-ethynylcyclohexyl] prop-2-enoate
SMILESC#C[C@]1(OC(=O)C=C)CCCC[C@@H]1CCC=C
InChIInChI=1S/C15H20O2/c1-4-7-10-13-11-8-9-12-15(13,6-3)17-14(16)5-2/h3-5,13H,1-2,7-12H2/t13-,15-/m0/s1
InChIKeyIEEADJAPHLTAAT-ZFWWWQNUSA-N
MW232.32 g/mol
LogP3.24
Rot. Bonds5

About [(1S,2R)-2-but-3-enyl-1-ethynylcyclohexyl] prop-2-enoate

[(1S,2R)-2-but-3-enyl-1-ethynylcyclohexyl] prop-2-enoate (PubChem CID 101153126) has the molecular formula C15H20O2 and a molecular weight of 232.32 g/mol. Its IUPAC name is [(1S,2R)-2-but-3-enyl-1-ethynylcyclohexyl] prop-2-enoate.

Molecular Properties

Compound Name[(1S,2R)-2-but-3-enyl-1-ethynylcyclohexyl] prop-2-enoate
PubChem CID101153126
Molecular FormulaC15H20O2
Molecular Weight232.32 g/mol
Exact Mass232.15
IUPAC Name[(1S,2R)-2-but-3-enyl-1-ethynylcyclohexyl] prop-2-enoate
SMILESC#C[C@]1(OC(=O)C=C)CCCC[C@@H]1CCC=C
InChIInChI=1S/C15H20O2/c1-4-7-10-13-11-8-9-12-15(13,6-3)17-14(16)5-2/h3-5,13H,1-2,7-12H2/t13-,15-/m0/s1
InChIKeyIEEADJAPHLTAAT-ZFWWWQNUSA-N
XLogP3.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 53.24
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [(1S,2R)-2-but-3-enyl-1-ethynylcyclohexyl] 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 [(1S,2R)-2-but-3-enyl-1-ethynylcyclohexyl] prop-2-enoate?
The IUPAC name of [(1S,2R)-2-but-3-enyl-1-ethynylcyclohexyl] prop-2-enoate (CID 101153126) is [(1S,2R)-2-but-3-enyl-1-ethynylcyclohexyl] prop-2-enoate.
What is the SMILES notation for [(1S,2R)-2-but-3-enyl-1-ethynylcyclohexyl] prop-2-enoate?
The canonical SMILES for [(1S,2R)-2-but-3-enyl-1-ethynylcyclohexyl] prop-2-enoate is C#C[C@]1(OC(=O)C=C)CCCC[C@@H]1CCC=C.
What is the InChIKey of [(1S,2R)-2-but-3-enyl-1-ethynylcyclohexyl] prop-2-enoate?
The InChIKey is IEEADJAPHLTAAT-ZFWWWQNUSA-N. The full InChI is InChI=1S/C15H20O2/c1-4-7-10-13-11-8-9-12-15(13,6-3)17-14(16)5-2/h3-5,13H,1-2,7-12H2/t13-,15-/m0/s1.
What are the key properties of [(1S,2R)-2-but-3-enyl-1-ethynylcyclohexyl] prop-2-enoate?
[(1S,2R)-2-but-3-enyl-1-ethynylcyclohexyl] prop-2-enoate has a molecular weight of 232.32 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-2-but-3-enyl-1-ethynylcyclohexyl] prop-2-enoate is sourced from PubChem (CID 101153126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).