1-[(E)-pent-3-enyl]-4-(4-pent-1-ynylcyclohexyl)cyclohexane

C22H36 — CID 173364275

IUPAC1-[(E)-pent-3-enyl]-4-(4-pent-1-ynylcyclohexyl)cyclohexane
SMILESC/C=C/CCC1CCC(C2CCC(C#CCCC)CC2)CC1
InChIInChI=1S/C22H36/c1-3-5-7-9-19-11-15-21(16-12-19)22-17-13-20(14-18-22)10-8-6-4-2/h3,5,19-22H,4,6-7,9,11-18H2,1-2H3/b5-3+
InChIKeyFFINRKALBJIFDK-HWKANZROSA-N
MW300.53 g/mol
LogP6.76
Rot. Bonds5

About 1-[(E)-pent-3-enyl]-4-(4-pent-1-ynylcyclohexyl)cyclohexane

1-[(E)-pent-3-enyl]-4-(4-pent-1-ynylcyclohexyl)cyclohexane (PubChem CID 173364275) has the molecular formula C22H36 and a molecular weight of 300.53 g/mol. Its IUPAC name is 1-[(E)-pent-3-enyl]-4-(4-pent-1-ynylcyclohexyl)cyclohexane.

Molecular Properties

Compound Name1-[(E)-pent-3-enyl]-4-(4-pent-1-ynylcyclohexyl)cyclohexane
PubChem CID173364275
Molecular FormulaC22H36
Molecular Weight300.53 g/mol
Exact Mass300.28
IUPAC Name1-[(E)-pent-3-enyl]-4-(4-pent-1-ynylcyclohexyl)cyclohexane
SMILESC/C=C/CCC1CCC(C2CCC(C#CCCC)CC2)CC1
InChIInChI=1S/C22H36/c1-3-5-7-9-19-11-15-21(16-12-19)22-17-13-20(14-18-22)10-8-6-4-2/h3,5,19-22H,4,6-7,9,11-18H2,1-2H3/b5-3+
InChIKeyFFINRKALBJIFDK-HWKANZROSA-N
XLogP6.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.53
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

methane;1-methyl-4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexane
CID 145124798
1-pent-3-enyl-4-propylcyclohexane
CID 72599468
2-[(E)-pent-3-enyl]-6-[4-(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139866166
1-pent-3-enyl-4-(4-prop-1-enylcyclohexyl)cyclohexane
CID 54021593
methane;1-methyl-4-[(E)-pent-3-enyl]cyclohexane
CID 158715477
1-ethyl-4-[4-[4-(4-pent-3-enylcyclohexyl)but-1-enyl]cyclohexyl]cyclohexane
CID 54480516
1-[(E)-2-fluoroethenyl]-4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexane
CID 140599571
1-ethyl-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]butyl]cyclohexane
CID 19070114
1-prop-1-enyl-4-[4-[4-(4-propylcyclohexyl)cyclohexyl]but-1-enyl]cyclohexane
CID 54574523
1-(4-ethenylcyclohexyl)-4-[(E)-pent-3-enyl]cycloheptane
CID 142082200
1-propyl-4-[2-(4-propylcyclohexyl)ethynyl]cyclohexane
CID 145484566
1-(4-pentylcyclohexyl)-4-[(E)-4-[4-[(E)-prop-1-enyl]cyclohexyl]but-1-enyl]cyclohexane
CID 19070151

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-pent-3-enyl]-4-(4-pent-1-ynylcyclohexyl)cyclohexane?
The IUPAC name of 1-[(E)-pent-3-enyl]-4-(4-pent-1-ynylcyclohexyl)cyclohexane (CID 173364275) is 1-[(E)-pent-3-enyl]-4-(4-pent-1-ynylcyclohexyl)cyclohexane.
What is the SMILES notation for 1-[(E)-pent-3-enyl]-4-(4-pent-1-ynylcyclohexyl)cyclohexane?
The canonical SMILES for 1-[(E)-pent-3-enyl]-4-(4-pent-1-ynylcyclohexyl)cyclohexane is C/C=C/CCC1CCC(C2CCC(C#CCCC)CC2)CC1.
What is the InChIKey of 1-[(E)-pent-3-enyl]-4-(4-pent-1-ynylcyclohexyl)cyclohexane?
The InChIKey is FFINRKALBJIFDK-HWKANZROSA-N. The full InChI is InChI=1S/C22H36/c1-3-5-7-9-19-11-15-21(16-12-19)22-17-13-20(14-18-22)10-8-6-4-2/h3,5,19-22H,4,6-7,9,11-18H2,1-2H3/b5-3+.
What are the key properties of 1-[(E)-pent-3-enyl]-4-(4-pent-1-ynylcyclohexyl)cyclohexane?
1-[(E)-pent-3-enyl]-4-(4-pent-1-ynylcyclohexyl)cyclohexane has a molecular weight of 300.53 g/mol, XLogP of 6.76, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-pent-3-enyl]-4-(4-pent-1-ynylcyclohexyl)cyclohexane is sourced from PubChem (CID 173364275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).