1-but-3-enyl-4-[4-[(E)-pent-1-enoxy]cyclohexyl]cyclohexane

C21H36O — CID 19834871

IUPAC1-but-3-enyl-4-[4-[(E)-pent-1-enoxy]cyclohexyl]cyclohexane
SMILESC=CCCC1CCC(C2CCC(O/C=C/CCC)CC2)CC1
InChIInChI=1S/C21H36O/c1-3-5-7-17-22-21-15-13-20(14-16-21)19-11-9-18(10-12-19)8-6-4-2/h4,7,17-21H,2-3,5-6,8-16H2,1H3/b17-7+
InChIKeySTWYMMOWXSOZEC-REZTVBANSA-N
MW304.52 g/mol
LogP6.65
Rot. Bonds8

About 1-but-3-enyl-4-[4-[(E)-pent-1-enoxy]cyclohexyl]cyclohexane

1-but-3-enyl-4-[4-[(E)-pent-1-enoxy]cyclohexyl]cyclohexane (PubChem CID 19834871) has the molecular formula C21H36O and a molecular weight of 304.52 g/mol. Its IUPAC name is 1-but-3-enyl-4-[4-[(E)-pent-1-enoxy]cyclohexyl]cyclohexane.

Molecular Properties

Compound Name1-but-3-enyl-4-[4-[(E)-pent-1-enoxy]cyclohexyl]cyclohexane
PubChem CID19834871
Molecular FormulaC21H36O
Molecular Weight304.52 g/mol
Exact Mass304.28
IUPAC Name1-but-3-enyl-4-[4-[(E)-pent-1-enoxy]cyclohexyl]cyclohexane
SMILESC=CCCC1CCC(C2CCC(O/C=C/CCC)CC2)CC1
InChIInChI=1S/C21H36O/c1-3-5-7-17-22-21-15-13-20(14-16-21)19-11-9-18(10-12-19)8-6-4-2/h4,7,17-21H,2-3,5-6,8-16H2,1H3/b17-7+
InChIKeySTWYMMOWXSOZEC-REZTVBANSA-N
XLogP6.65
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.52
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-but-3-enyl-4-[4-[(E)-pent-1-enoxy]cyclohexyl]cyclohexane?
The IUPAC name of 1-but-3-enyl-4-[4-[(E)-pent-1-enoxy]cyclohexyl]cyclohexane (CID 19834871) is 1-but-3-enyl-4-[4-[(E)-pent-1-enoxy]cyclohexyl]cyclohexane.
What is the SMILES notation for 1-but-3-enyl-4-[4-[(E)-pent-1-enoxy]cyclohexyl]cyclohexane?
The canonical SMILES for 1-but-3-enyl-4-[4-[(E)-pent-1-enoxy]cyclohexyl]cyclohexane is C=CCCC1CCC(C2CCC(O/C=C/CCC)CC2)CC1.
What is the InChIKey of 1-but-3-enyl-4-[4-[(E)-pent-1-enoxy]cyclohexyl]cyclohexane?
The InChIKey is STWYMMOWXSOZEC-REZTVBANSA-N. The full InChI is InChI=1S/C21H36O/c1-3-5-7-17-22-21-15-13-20(14-16-21)19-11-9-18(10-12-19)8-6-4-2/h4,7,17-21H,2-3,5-6,8-16H2,1H3/b17-7+.
What are the key properties of 1-but-3-enyl-4-[4-[(E)-pent-1-enoxy]cyclohexyl]cyclohexane?
1-but-3-enyl-4-[4-[(E)-pent-1-enoxy]cyclohexyl]cyclohexane has a molecular weight of 304.52 g/mol, XLogP of 6.65, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-enyl-4-[4-[(E)-pent-1-enoxy]cyclohexyl]cyclohexane is sourced from PubChem (CID 19834871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).