1-but-1-enyl-4-[4-(4-propylcyclohexyl)but-2-enyl]cyclohexane

C23H40 — CID 54563730

IUPAC1-but-1-enyl-4-[4-(4-propylcyclohexyl)but-2-enyl]cyclohexane
SMILESCCC=CC1CCC(CC=CCC2CCC(CCC)CC2)CC1
InChIInChI=1S/C23H40/c1-3-5-9-21-16-18-23(19-17-21)11-7-6-10-22-14-12-20(8-4-2)13-15-22/h5-7,9,20-23H,3-4,8,10-19H2,1-2H3
InChIKeyZSJOETAVVWEKND-UHFFFAOYSA-N
MW316.57 g/mol
LogP7.70
Rot. Bonds8

About 1-but-1-enyl-4-[4-(4-propylcyclohexyl)but-2-enyl]cyclohexane

1-but-1-enyl-4-[4-(4-propylcyclohexyl)but-2-enyl]cyclohexane (PubChem CID 54563730) has the molecular formula C23H40 and a molecular weight of 316.57 g/mol. Its IUPAC name is 1-but-1-enyl-4-[4-(4-propylcyclohexyl)but-2-enyl]cyclohexane.

Molecular Properties

Compound Name1-but-1-enyl-4-[4-(4-propylcyclohexyl)but-2-enyl]cyclohexane
PubChem CID54563730
Molecular FormulaC23H40
Molecular Weight316.57 g/mol
Exact Mass316.31
IUPAC Name1-but-1-enyl-4-[4-(4-propylcyclohexyl)but-2-enyl]cyclohexane
SMILESCCC=CC1CCC(CC=CCC2CCC(CCC)CC2)CC1
InChIInChI=1S/C23H40/c1-3-5-9-21-16-18-23(19-17-21)11-7-6-10-22-14-12-20(8-4-2)13-15-22/h5-7,9,20-23H,3-4,8,10-19H2,1-2H3
InChIKeyZSJOETAVVWEKND-UHFFFAOYSA-N
XLogP7.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.57
LogP ≤ 57.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-but-1-enyl-4-[(Z)-4-(4-propylcyclohexyl)but-2-enyl]cyclohexane
CID 173282062
1-prop-1-enyl-4-[(Z)-4-(4-propylcyclohexyl)but-2-enyl]cyclohexane
CID 173281372
1-but-1-enyl-4-[4-[4-(4-propylcyclohexyl)cyclohexyl]but-3-enyl]cyclohexane
CID 54450676
1-methyl-4-[(E)-2-(4-propylcyclohexyl)ethenyl]cyclohexane
CID 143239770
1-[(E)-but-1-enyl]-4-methylcyclohexane
CID 21137229
1-but-1-enyl-4-[4-[4-(4-ethylcyclohexyl)cyclohexyl]but-1-enyl]cyclohexane
CID 54321216
1-(4-fluorobut-1-enyl)-4-(4-propylcyclohexyl)cyclohexane
CID 54464983
1-[(E)-but-1-enyl]-4-[2-(4-pentoxycyclohexyl)ethyl]cyclohexane
CID 19380357
1-[(E)-prop-1-enyl]-4-[(4-propylcyclohexyl)methyl]cyclohexane
CID 143761309
1-prop-1-enyl-4-[4-[4-(4-propylcyclohexyl)cyclohexyl]but-1-enyl]cyclohexane
CID 54574523
1-[4-[(E)-pent-1-enyl]cyclohexyl]-4-(4-propylcyclohexyl)benzene
CID 19899800
1-[(E)-5-fluoropent-1-enyl]-4-(4-propylcyclohexyl)cyclohexane
CID 19695446

Frequently Asked Questions

What is the IUPAC name of 1-but-1-enyl-4-[4-(4-propylcyclohexyl)but-2-enyl]cyclohexane?
The IUPAC name of 1-but-1-enyl-4-[4-(4-propylcyclohexyl)but-2-enyl]cyclohexane (CID 54563730) is 1-but-1-enyl-4-[4-(4-propylcyclohexyl)but-2-enyl]cyclohexane.
What is the SMILES notation for 1-but-1-enyl-4-[4-(4-propylcyclohexyl)but-2-enyl]cyclohexane?
The canonical SMILES for 1-but-1-enyl-4-[4-(4-propylcyclohexyl)but-2-enyl]cyclohexane is CCC=CC1CCC(CC=CCC2CCC(CCC)CC2)CC1.
What is the InChIKey of 1-but-1-enyl-4-[4-(4-propylcyclohexyl)but-2-enyl]cyclohexane?
The InChIKey is ZSJOETAVVWEKND-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40/c1-3-5-9-21-16-18-23(19-17-21)11-7-6-10-22-14-12-20(8-4-2)13-15-22/h5-7,9,20-23H,3-4,8,10-19H2,1-2H3.
What are the key properties of 1-but-1-enyl-4-[4-(4-propylcyclohexyl)but-2-enyl]cyclohexane?
1-but-1-enyl-4-[4-(4-propylcyclohexyl)but-2-enyl]cyclohexane has a molecular weight of 316.57 g/mol, XLogP of 7.70, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-1-enyl-4-[4-(4-propylcyclohexyl)but-2-enyl]cyclohexane is sourced from PubChem (CID 54563730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).