1-but-1-enyl-4-[4-[4-(4-propylcyclohexyl)cyclohexyl]but-3-enyl]cyclohexane

C29H50 — CID 54450676

IUPAC1-but-1-enyl-4-[4-[4-(4-propylcyclohexyl)cyclohexyl]but-3-enyl]cyclohexane
SMILESCCC=CC1CCC(CCC=CC2CCC(C3CCC(CCC)CC3)CC2)CC1
InChIInChI=1S/C29H50/c1-3-5-9-25-12-14-26(15-13-25)10-6-7-11-27-18-22-29(23-19-27)28-20-16-24(8-4-2)17-21-28/h5,7,9,11,24-29H,3-4,6,8,10,12-23H2,1-2H3
InChIKeyWUTDEYCYHHZSMU-UHFFFAOYSA-N
MW398.72 g/mol
LogP9.51
Rot. Bonds9

About 1-but-1-enyl-4-[4-[4-(4-propylcyclohexyl)cyclohexyl]but-3-enyl]cyclohexane

1-but-1-enyl-4-[4-[4-(4-propylcyclohexyl)cyclohexyl]but-3-enyl]cyclohexane (PubChem CID 54450676) has the molecular formula C29H50 and a molecular weight of 398.72 g/mol. Its IUPAC name is 1-but-1-enyl-4-[4-[4-(4-propylcyclohexyl)cyclohexyl]but-3-enyl]cyclohexane.

Molecular Properties

Compound Name1-but-1-enyl-4-[4-[4-(4-propylcyclohexyl)cyclohexyl]but-3-enyl]cyclohexane
PubChem CID54450676
Molecular FormulaC29H50
Molecular Weight398.72 g/mol
Exact Mass398.39
IUPAC Name1-but-1-enyl-4-[4-[4-(4-propylcyclohexyl)cyclohexyl]but-3-enyl]cyclohexane
SMILESCCC=CC1CCC(CCC=CC2CCC(C3CCC(CCC)CC3)CC2)CC1
InChIInChI=1S/C29H50/c1-3-5-9-25-12-14-26(15-13-25)10-6-7-11-27-18-22-29(23-19-27)28-20-16-24(8-4-2)17-21-28/h5,7,9,11,24-29H,3-4,6,8,10,12-23H2,1-2H3
InChIKeyWUTDEYCYHHZSMU-UHFFFAOYSA-N
XLogP9.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.72
LogP ≤ 59.51
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-[4-[4-(4-ethylcyclohexyl)cyclohexyl]but-1-enyl]cyclohexane
CID 54321216
1-prop-1-enyl-4-[4-[4-(4-propylcyclohexyl)cyclohexyl]but-1-enyl]cyclohexane
CID 54574523
1-(4-fluorobut-1-enyl)-4-(4-propylcyclohexyl)cyclohexane
CID 54464983
1-ethyl-4-[4-[4-(4-pent-3-enylcyclohexyl)but-1-enyl]cyclohexyl]cyclohexane
CID 54480516
1-but-1-enyl-4-[(Z)-4-(4-propylcyclohexyl)but-2-enyl]cyclohexane
CID 173282062
1-but-1-enyl-4-[4-(4-propylcyclohexyl)but-2-enyl]cyclohexane
CID 54563730
1-[(E)-5-fluoropent-1-enyl]-4-(4-propylcyclohexyl)cyclohexane
CID 19695446
1-(4-pentylcyclohexyl)-4-[(E)-4-[4-[(E)-prop-1-enyl]cyclohexyl]but-1-enyl]cyclohexane
CID 19070151
1-ethyl-4-[(E)-4-(4-prop-1-enylcyclohexyl)but-1-enyl]cyclohexane
CID 173282061
1-ethyl-4-[(E)-4-[4-[(E)-pent-3-enyl]cyclohexyl]but-1-enyl]cyclohexane
CID 19070206
1-butyl-4-[(E)-2-[4-(4-propylcyclohexyl)cyclohexyl]ethenyl]cyclohexane
CID 139659740
1-hex-1-en-5-ynyl-4-(4-pentylcyclohexyl)cyclohexane
CID 139777145

Frequently Asked Questions

What is the IUPAC name of 1-but-1-enyl-4-[4-[4-(4-propylcyclohexyl)cyclohexyl]but-3-enyl]cyclohexane?
The IUPAC name of 1-but-1-enyl-4-[4-[4-(4-propylcyclohexyl)cyclohexyl]but-3-enyl]cyclohexane (CID 54450676) is 1-but-1-enyl-4-[4-[4-(4-propylcyclohexyl)cyclohexyl]but-3-enyl]cyclohexane.
What is the SMILES notation for 1-but-1-enyl-4-[4-[4-(4-propylcyclohexyl)cyclohexyl]but-3-enyl]cyclohexane?
The canonical SMILES for 1-but-1-enyl-4-[4-[4-(4-propylcyclohexyl)cyclohexyl]but-3-enyl]cyclohexane is CCC=CC1CCC(CCC=CC2CCC(C3CCC(CCC)CC3)CC2)CC1.
What is the InChIKey of 1-but-1-enyl-4-[4-[4-(4-propylcyclohexyl)cyclohexyl]but-3-enyl]cyclohexane?
The InChIKey is WUTDEYCYHHZSMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H50/c1-3-5-9-25-12-14-26(15-13-25)10-6-7-11-27-18-22-29(23-19-27)28-20-16-24(8-4-2)17-21-28/h5,7,9,11,24-29H,3-4,6,8,10,12-23H2,1-2H3.
What are the key properties of 1-but-1-enyl-4-[4-[4-(4-propylcyclohexyl)cyclohexyl]but-3-enyl]cyclohexane?
1-but-1-enyl-4-[4-[4-(4-propylcyclohexyl)cyclohexyl]but-3-enyl]cyclohexane has a molecular weight of 398.72 g/mol, XLogP of 9.51, 9 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-(4-propylcyclohexyl)cyclohexyl]but-3-enyl]cyclohexane is sourced from PubChem (CID 54450676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).