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

C21H36O — CID 19834839

IUPAC1-but-3-enoxy-4-[4-[(E)-pent-1-enyl]cyclohexyl]cyclohexane
SMILESC=CCCOC1CCC(C2CCC(/C=C/CCC)CC2)CC1
InChIInChI=1S/C21H36O/c1-3-5-7-8-18-9-11-19(12-10-18)20-13-15-21(16-14-20)22-17-6-4-2/h4,7-8,18-21H,2-3,5-6,9-17H2,1H3/b8-7+
InChIKeyRQLBDDJYEABNIZ-BQYQJAHWSA-N
MW304.52 g/mol
LogP6.30
Rot. Bonds8

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

1-but-3-enoxy-4-[4-[(E)-pent-1-enyl]cyclohexyl]cyclohexane (PubChem CID 19834839) has the molecular formula C21H36O and a molecular weight of 304.52 g/mol. Its IUPAC name is 1-but-3-enoxy-4-[4-[(E)-pent-1-enyl]cyclohexyl]cyclohexane.

Molecular Properties

Compound Name1-but-3-enoxy-4-[4-[(E)-pent-1-enyl]cyclohexyl]cyclohexane
PubChem CID19834839
Molecular FormulaC21H36O
Molecular Weight304.52 g/mol
Exact Mass304.28
IUPAC Name1-but-3-enoxy-4-[4-[(E)-pent-1-enyl]cyclohexyl]cyclohexane
SMILESC=CCCOC1CCC(C2CCC(/C=C/CCC)CC2)CC1
InChIInChI=1S/C21H36O/c1-3-5-7-8-18-9-11-19(12-10-18)20-13-15-21(16-14-20)22-17-6-4-2/h4,7-8,18-21H,2-3,5-6,9-17H2,1H3/b8-7+
InChIKeyRQLBDDJYEABNIZ-BQYQJAHWSA-N
XLogP6.30
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 ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-enoxy-4-[4-[(E)-pent-1-enyl]cyclohexyl]cyclohexane?
The IUPAC name of 1-but-3-enoxy-4-[4-[(E)-pent-1-enyl]cyclohexyl]cyclohexane (CID 19834839) is 1-but-3-enoxy-4-[4-[(E)-pent-1-enyl]cyclohexyl]cyclohexane.
What is the SMILES notation for 1-but-3-enoxy-4-[4-[(E)-pent-1-enyl]cyclohexyl]cyclohexane?
The canonical SMILES for 1-but-3-enoxy-4-[4-[(E)-pent-1-enyl]cyclohexyl]cyclohexane is C=CCCOC1CCC(C2CCC(/C=C/CCC)CC2)CC1.
What is the InChIKey of 1-but-3-enoxy-4-[4-[(E)-pent-1-enyl]cyclohexyl]cyclohexane?
The InChIKey is RQLBDDJYEABNIZ-BQYQJAHWSA-N. The full InChI is InChI=1S/C21H36O/c1-3-5-7-8-18-9-11-19(12-10-18)20-13-15-21(16-14-20)22-17-6-4-2/h4,7-8,18-21H,2-3,5-6,9-17H2,1H3/b8-7+.
What are the key properties of 1-but-3-enoxy-4-[4-[(E)-pent-1-enyl]cyclohexyl]cyclohexane?
1-but-3-enoxy-4-[4-[(E)-pent-1-enyl]cyclohexyl]cyclohexane has a molecular weight of 304.52 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 1-but-3-enoxy-4-[4-[(E)-pent-1-enyl]cyclohexyl]cyclohexane is sourced from PubChem (CID 19834839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).