1-methyl-4-[3-methyl-4-(4-propylcyclohexyl)but-2-enyl]cyclohexane

C21H38 — CID 54111448

IUPAC1-methyl-4-[3-methyl-4-(4-propylcyclohexyl)but-2-enyl]cyclohexane
SMILESCCCC1CCC(CC(C)=CCC2CCC(C)CC2)CC1
InChIInChI=1S/C21H38/c1-4-5-19-12-14-21(15-13-19)16-18(3)8-11-20-9-6-17(2)7-10-20/h8,17,19-21H,4-7,9-16H2,1-3H3
InChIKeyNHJZSIXPZZIJNT-UHFFFAOYSA-N
MW290.53 g/mol
LogP7.15
Rot. Bonds6

About 1-methyl-4-[3-methyl-4-(4-propylcyclohexyl)but-2-enyl]cyclohexane

1-methyl-4-[3-methyl-4-(4-propylcyclohexyl)but-2-enyl]cyclohexane (PubChem CID 54111448) has the molecular formula C21H38 and a molecular weight of 290.53 g/mol. Its IUPAC name is 1-methyl-4-[3-methyl-4-(4-propylcyclohexyl)but-2-enyl]cyclohexane.

Molecular Properties

Compound Name1-methyl-4-[3-methyl-4-(4-propylcyclohexyl)but-2-enyl]cyclohexane
PubChem CID54111448
Molecular FormulaC21H38
Molecular Weight290.53 g/mol
Exact Mass290.30
IUPAC Name1-methyl-4-[3-methyl-4-(4-propylcyclohexyl)but-2-enyl]cyclohexane
SMILESCCCC1CCC(CC(C)=CCC2CCC(C)CC2)CC1
InChIInChI=1S/C21H38/c1-4-5-19-12-14-21(15-13-19)16-18(3)8-11-20-9-6-17(2)7-10-20/h8,17,19-21H,4-7,9-16H2,1-3H3
InChIKeyNHJZSIXPZZIJNT-UHFFFAOYSA-N
XLogP7.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.53
LogP ≤ 57.15
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-methyl-4-[(Z)-4-(4-propylcyclohexyl)pent-3-enyl]cyclohexane
CID 173321092
1,3,6-trimethyl-9-propylcycloundecane
CID 123524783
1-methyl-4-(4-propylcyclohexyl)cyclohexane
CID 543958
1-methyl-4-[(E)-2-(4-propylcyclohexyl)ethenyl]cyclohexane
CID 143239770
1-methyl-4-propylcycloheptane
CID 90967653
(Z)-2-(methylamino)-4-(4-methylcyclohexyl)but-2-enal
CID 163767323
1-ethyl-4-(4-methylcyclohexyl)cyclohexane;1-methyl-4-(4-methylcyclohexyl)cyclohexane;1-methyl-4-(4-propylcyclohexyl)cyclohexane
CID 173420851
3-methyl-N-[2-(4-methylcyclohexyl)ethyl]but-2-en-1-amine
CID 107899968
3-methylbut-2-enylcyclopropane
CID 12663410
ethane;propane;propylcyclopropane
CID 145406182
1-methyl-5-propylcyclononane
CID 54361658
[(E)-2-methylpent-2-enyl]cyclohexane
CID 143898911

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[3-methyl-4-(4-propylcyclohexyl)but-2-enyl]cyclohexane?
The IUPAC name of 1-methyl-4-[3-methyl-4-(4-propylcyclohexyl)but-2-enyl]cyclohexane (CID 54111448) is 1-methyl-4-[3-methyl-4-(4-propylcyclohexyl)but-2-enyl]cyclohexane.
What is the SMILES notation for 1-methyl-4-[3-methyl-4-(4-propylcyclohexyl)but-2-enyl]cyclohexane?
The canonical SMILES for 1-methyl-4-[3-methyl-4-(4-propylcyclohexyl)but-2-enyl]cyclohexane is CCCC1CCC(CC(C)=CCC2CCC(C)CC2)CC1.
What is the InChIKey of 1-methyl-4-[3-methyl-4-(4-propylcyclohexyl)but-2-enyl]cyclohexane?
The InChIKey is NHJZSIXPZZIJNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38/c1-4-5-19-12-14-21(15-13-19)16-18(3)8-11-20-9-6-17(2)7-10-20/h8,17,19-21H,4-7,9-16H2,1-3H3.
What are the key properties of 1-methyl-4-[3-methyl-4-(4-propylcyclohexyl)but-2-enyl]cyclohexane?
1-methyl-4-[3-methyl-4-(4-propylcyclohexyl)but-2-enyl]cyclohexane has a molecular weight of 290.53 g/mol, XLogP of 7.15, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[3-methyl-4-(4-propylcyclohexyl)but-2-enyl]cyclohexane is sourced from PubChem (CID 54111448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).