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

C22H38O — CID 19834847

IUPAC1-but-3-enyl-4-[4-[(E)-hex-1-enoxy]cyclohexyl]cyclohexane
SMILESC=CCCC1CCC(C2CCC(O/C=C/CCCC)CC2)CC1
InChIInChI=1S/C22H38O/c1-3-5-7-8-18-23-22-16-14-21(15-17-22)20-12-10-19(11-13-20)9-6-4-2/h4,8,18-22H,2-3,5-7,9-17H2,1H3/b18-8+
InChIKeyXDMWENLMUPTOML-QGMBQPNBSA-N
MW318.55 g/mol
LogP7.04
Rot. Bonds9

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

1-but-3-enyl-4-[4-[(E)-hex-1-enoxy]cyclohexyl]cyclohexane (PubChem CID 19834847) has the molecular formula C22H38O and a molecular weight of 318.55 g/mol. Its IUPAC name is 1-but-3-enyl-4-[4-[(E)-hex-1-enoxy]cyclohexyl]cyclohexane.

Molecular Properties

Compound Name1-but-3-enyl-4-[4-[(E)-hex-1-enoxy]cyclohexyl]cyclohexane
PubChem CID19834847
Molecular FormulaC22H38O
Molecular Weight318.55 g/mol
Exact Mass318.29
IUPAC Name1-but-3-enyl-4-[4-[(E)-hex-1-enoxy]cyclohexyl]cyclohexane
SMILESC=CCCC1CCC(C2CCC(O/C=C/CCCC)CC2)CC1
InChIInChI=1S/C22H38O/c1-3-5-7-8-18-23-22-16-14-21(15-17-22)20-12-10-19(11-13-20)9-6-4-2/h4,8,18-22H,2-3,5-7,9-17H2,1H3/b18-8+
InChIKeyXDMWENLMUPTOML-QGMBQPNBSA-N
XLogP7.04
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.55
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-but-3-enyl-4-[4-[(E)-hex-1-enoxy]cyclohexyl]cyclohexane 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 1-but-3-enyl-4-[4-[(E)-hex-1-enoxy]cyclohexyl]cyclohexane?
The IUPAC name of 1-but-3-enyl-4-[4-[(E)-hex-1-enoxy]cyclohexyl]cyclohexane (CID 19834847) is 1-but-3-enyl-4-[4-[(E)-hex-1-enoxy]cyclohexyl]cyclohexane.
What is the SMILES notation for 1-but-3-enyl-4-[4-[(E)-hex-1-enoxy]cyclohexyl]cyclohexane?
The canonical SMILES for 1-but-3-enyl-4-[4-[(E)-hex-1-enoxy]cyclohexyl]cyclohexane is C=CCCC1CCC(C2CCC(O/C=C/CCCC)CC2)CC1.
What is the InChIKey of 1-but-3-enyl-4-[4-[(E)-hex-1-enoxy]cyclohexyl]cyclohexane?
The InChIKey is XDMWENLMUPTOML-QGMBQPNBSA-N. The full InChI is InChI=1S/C22H38O/c1-3-5-7-8-18-23-22-16-14-21(15-17-22)20-12-10-19(11-13-20)9-6-4-2/h4,8,18-22H,2-3,5-7,9-17H2,1H3/b18-8+.
What are the key properties of 1-but-3-enyl-4-[4-[(E)-hex-1-enoxy]cyclohexyl]cyclohexane?
1-but-3-enyl-4-[4-[(E)-hex-1-enoxy]cyclohexyl]cyclohexane has a molecular weight of 318.55 g/mol, XLogP of 7.04, 9 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)-hex-1-enoxy]cyclohexyl]cyclohexane is sourced from PubChem (CID 19834847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).