1-[(E)-3,3-dimethylbut-1-enyl]-4-methylcyclohexane

C13H24 — CID 158566713

IUPAC1-[(E)-3,3-dimethylbut-1-enyl]-4-methylcyclohexane
SMILESCC1CCC(/C=C/C(C)(C)C)CC1
InChIInChI=1S/C13H24/c1-11-5-7-12(8-6-11)9-10-13(2,3)4/h9-12H,5-8H2,1-4H3/b10-9+
InChIKeyPOOCJFJDBLQEIK-MDZDMXLPSA-N
MW180.33 g/mol
LogP4.41
Rot. Bonds1

About 1-[(E)-3,3-dimethylbut-1-enyl]-4-methylcyclohexane

1-[(E)-3,3-dimethylbut-1-enyl]-4-methylcyclohexane (PubChem CID 158566713) has the molecular formula C13H24 and a molecular weight of 180.33 g/mol. Its IUPAC name is 1-[(E)-3,3-dimethylbut-1-enyl]-4-methylcyclohexane.

Molecular Properties

Compound Name1-[(E)-3,3-dimethylbut-1-enyl]-4-methylcyclohexane
PubChem CID158566713
Molecular FormulaC13H24
Molecular Weight180.33 g/mol
Exact Mass180.19
IUPAC Name1-[(E)-3,3-dimethylbut-1-enyl]-4-methylcyclohexane
SMILESCC1CCC(/C=C/C(C)(C)C)CC1
InChIInChI=1S/C13H24/c1-11-5-7-12(8-6-11)9-10-13(2,3)4/h9-12H,5-8H2,1-4H3/b10-9+
InChIKeyPOOCJFJDBLQEIK-MDZDMXLPSA-N
XLogP4.41
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.33
LogP ≤ 54.41
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-(1,1-difluoroethyl)-4-[(E)-3,3-dimethylbut-1-enyl]cyclohexane
CID 158566719
1-methyl-4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohexane;molecular hydrogen
CID 158561859
4-[(E)-3,3-dimethylbut-1-enyl]-1-fluoro-1-methylcyclohexane
CID 158566716
1-methyl-4-[(E)-2-(4-propylcyclohexyl)ethenyl]cyclohexane
CID 143239770
3-[(E)-3,3-dimethylbut-1-enyl]oxolane
CID 118487558
1-[(E)-but-1-enyl]-4-methylcyclohexane
CID 21137229
(E)-3-(4-methylcyclohexyl)prop-2-enal
CID 79331612
methane;1-methyl-4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexane
CID 159017755
1-ethenyl-4-methylcyclohexane;molecular hydrogen
CID 142076315
ethane;ethene;1-ethenyl-4-methylcyclohexane
CID 142074855
2-(4-methylcyclohexyl)-5-[(E)-2-(4-methylcyclohexyl)ethenyl]-1,3-dioxane
CID 54078523
methane;1-methyl-4-[2-(4-methylcyclohexyl)propan-2-yl]cyclohexane
CID 160612898

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3,3-dimethylbut-1-enyl]-4-methylcyclohexane?
The IUPAC name of 1-[(E)-3,3-dimethylbut-1-enyl]-4-methylcyclohexane (CID 158566713) is 1-[(E)-3,3-dimethylbut-1-enyl]-4-methylcyclohexane.
What is the SMILES notation for 1-[(E)-3,3-dimethylbut-1-enyl]-4-methylcyclohexane?
The canonical SMILES for 1-[(E)-3,3-dimethylbut-1-enyl]-4-methylcyclohexane is CC1CCC(/C=C/C(C)(C)C)CC1.
What is the InChIKey of 1-[(E)-3,3-dimethylbut-1-enyl]-4-methylcyclohexane?
The InChIKey is POOCJFJDBLQEIK-MDZDMXLPSA-N. The full InChI is InChI=1S/C13H24/c1-11-5-7-12(8-6-11)9-10-13(2,3)4/h9-12H,5-8H2,1-4H3/b10-9+.
What are the key properties of 1-[(E)-3,3-dimethylbut-1-enyl]-4-methylcyclohexane?
1-[(E)-3,3-dimethylbut-1-enyl]-4-methylcyclohexane has a molecular weight of 180.33 g/mol, XLogP of 4.41, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3,3-dimethylbut-1-enyl]-4-methylcyclohexane is sourced from PubChem (CID 158566713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).