2-but-3-enyl-3-[4-(4-but-3-enylcyclohexyl)cyclohexyl]oxirane

C22H36O — CID 59931269

IUPAC2-but-3-enyl-3-[4-(4-but-3-enylcyclohexyl)cyclohexyl]oxirane
SMILESC=CCCC1CCC(C2CCC(C3OC3CCC=C)CC2)CC1
InChIInChI=1S/C22H36O/c1-3-5-7-17-9-11-18(12-10-17)19-13-15-20(16-14-19)22-21(23-22)8-6-4-2/h3-4,17-22H,1-2,5-16H2
InChIKeyIVKPLHJEYIOCPK-UHFFFAOYSA-N
MW316.53 g/mol
LogP6.30
Rot. Bonds8

About 2-but-3-enyl-3-[4-(4-but-3-enylcyclohexyl)cyclohexyl]oxirane

2-but-3-enyl-3-[4-(4-but-3-enylcyclohexyl)cyclohexyl]oxirane (PubChem CID 59931269) has the molecular formula C22H36O and a molecular weight of 316.53 g/mol. Its IUPAC name is 2-but-3-enyl-3-[4-(4-but-3-enylcyclohexyl)cyclohexyl]oxirane.

Molecular Properties

Compound Name2-but-3-enyl-3-[4-(4-but-3-enylcyclohexyl)cyclohexyl]oxirane
PubChem CID59931269
Molecular FormulaC22H36O
Molecular Weight316.53 g/mol
Exact Mass316.28
IUPAC Name2-but-3-enyl-3-[4-(4-but-3-enylcyclohexyl)cyclohexyl]oxirane
SMILESC=CCCC1CCC(C2CCC(C3OC3CCC=C)CC2)CC1
InChIInChI=1S/C22H36O/c1-3-5-7-17-9-11-18(12-10-17)19-13-15-20(16-14-19)22-21(23-22)8-6-4-2/h3-4,17-22H,1-2,5-16H2
InChIKeyIVKPLHJEYIOCPK-UHFFFAOYSA-N
XLogP6.30
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.53
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-but-3-enyl-3-[4-(4-but-3-enylcyclohexyl)cyclohexyl]oxirane?
The IUPAC name of 2-but-3-enyl-3-[4-(4-but-3-enylcyclohexyl)cyclohexyl]oxirane (CID 59931269) is 2-but-3-enyl-3-[4-(4-but-3-enylcyclohexyl)cyclohexyl]oxirane.
What is the SMILES notation for 2-but-3-enyl-3-[4-(4-but-3-enylcyclohexyl)cyclohexyl]oxirane?
The canonical SMILES for 2-but-3-enyl-3-[4-(4-but-3-enylcyclohexyl)cyclohexyl]oxirane is C=CCCC1CCC(C2CCC(C3OC3CCC=C)CC2)CC1.
What is the InChIKey of 2-but-3-enyl-3-[4-(4-but-3-enylcyclohexyl)cyclohexyl]oxirane?
The InChIKey is IVKPLHJEYIOCPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O/c1-3-5-7-17-9-11-18(12-10-17)19-13-15-20(16-14-19)22-21(23-22)8-6-4-2/h3-4,17-22H,1-2,5-16H2.
What are the key properties of 2-but-3-enyl-3-[4-(4-but-3-enylcyclohexyl)cyclohexyl]oxirane?
2-but-3-enyl-3-[4-(4-but-3-enylcyclohexyl)cyclohexyl]oxirane has a molecular weight of 316.53 g/mol, XLogP of 6.30, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-enyl-3-[4-(4-but-3-enylcyclohexyl)cyclohexyl]oxirane is sourced from PubChem (CID 59931269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).