1-but-3-enyl-4-(4-butylcyclohexyl)cyclohexane

C20H36 — CID 53487175

IUPAC1-but-3-enyl-4-(4-butylcyclohexyl)cyclohexane
SMILESC=CCCC1CCC(C2CCC(CCCC)CC2)CC1
InChIInChI=1S/C20H36/c1-3-5-7-17-9-13-19(14-10-17)20-15-11-18(12-16-20)8-6-4-2/h3,17-20H,1,4-16H2,2H3
InChIKeyOHEOCAVFAYFXJN-UHFFFAOYSA-N
MW276.51 g/mol
LogP6.76
Rot. Bonds7

About 1-but-3-enyl-4-(4-butylcyclohexyl)cyclohexane

1-but-3-enyl-4-(4-butylcyclohexyl)cyclohexane (PubChem CID 53487175) has the molecular formula C20H36 and a molecular weight of 276.51 g/mol. Its IUPAC name is 1-but-3-enyl-4-(4-butylcyclohexyl)cyclohexane.

Molecular Properties

Compound Name1-but-3-enyl-4-(4-butylcyclohexyl)cyclohexane
PubChem CID53487175
Molecular FormulaC20H36
Molecular Weight276.51 g/mol
Exact Mass276.28
IUPAC Name1-but-3-enyl-4-(4-butylcyclohexyl)cyclohexane
SMILESC=CCCC1CCC(C2CCC(CCCC)CC2)CC1
InChIInChI=1S/C20H36/c1-3-5-7-17-9-13-19(14-10-17)20-15-11-18(12-16-20)8-6-4-2/h3,17-20H,1,4-16H2,2H3
InChIKeyOHEOCAVFAYFXJN-UHFFFAOYSA-N
XLogP6.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.51
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'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-butylcyclohexyl)cyclohexane?
The IUPAC name of 1-but-3-enyl-4-(4-butylcyclohexyl)cyclohexane (CID 53487175) is 1-but-3-enyl-4-(4-butylcyclohexyl)cyclohexane.
What is the SMILES notation for 1-but-3-enyl-4-(4-butylcyclohexyl)cyclohexane?
The canonical SMILES for 1-but-3-enyl-4-(4-butylcyclohexyl)cyclohexane is C=CCCC1CCC(C2CCC(CCCC)CC2)CC1.
What is the InChIKey of 1-but-3-enyl-4-(4-butylcyclohexyl)cyclohexane?
The InChIKey is OHEOCAVFAYFXJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36/c1-3-5-7-17-9-13-19(14-10-17)20-15-11-18(12-16-20)8-6-4-2/h3,17-20H,1,4-16H2,2H3.
What are the key properties of 1-but-3-enyl-4-(4-butylcyclohexyl)cyclohexane?
1-but-3-enyl-4-(4-butylcyclohexyl)cyclohexane has a molecular weight of 276.51 g/mol, XLogP of 6.76, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-enyl-4-(4-butylcyclohexyl)cyclohexane is sourced from PubChem (CID 53487175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).