1-methyl-3-(3-methylbut-3-en-2-yl)cyclohexane

C12H22 — CID 139213261

IUPAC1-methyl-3-(3-methylbut-3-en-2-yl)cyclohexane
SMILESC=C(C)C(C)C1CCCC(C)C1
InChIInChI=1S/C12H22/c1-9(2)11(4)12-7-5-6-10(3)8-12/h10-12H,1,5-8H2,2-4H3
InChIKeyOJGUCWXEUGURET-UHFFFAOYSA-N
MW166.31 g/mol
LogP4.02
Rot. Bonds2

About 1-methyl-3-(3-methylbut-3-en-2-yl)cyclohexane

1-methyl-3-(3-methylbut-3-en-2-yl)cyclohexane (PubChem CID 139213261) has the molecular formula C12H22 and a molecular weight of 166.31 g/mol. Its IUPAC name is 1-methyl-3-(3-methylbut-3-en-2-yl)cyclohexane.

Molecular Properties

Compound Name1-methyl-3-(3-methylbut-3-en-2-yl)cyclohexane
PubChem CID139213261
Molecular FormulaC12H22
Molecular Weight166.31 g/mol
Exact Mass166.17
IUPAC Name1-methyl-3-(3-methylbut-3-en-2-yl)cyclohexane
SMILESC=C(C)C(C)C1CCCC(C)C1
InChIInChI=1S/C12H22/c1-9(2)11(4)12-7-5-6-10(3)8-12/h10-12H,1,5-8H2,2-4H3
InChIKeyOJGUCWXEUGURET-UHFFFAOYSA-N
XLogP4.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.31
LogP ≤ 54.02
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

(2S)-2-[(1S,3R)-3-methylcyclohexyl]propanoic acid
CID 178159874
(3R)-1-methyl-3-propan-2-ylcyclohexane
CID 154523132
3-methylbut-3-en-2-ylcyclopropane
CID 91068451
1-(3-methylcyclohexyl)ethanamine
CID 54595475
(1S)-1-[(1S,3S)-3-methylcyclohexyl]ethanamine
CID 124508943
N,3-dimethyl-1-(3-methylcyclohexyl)but-3-en-1-amine
CID 79178266
1-(1-chloro-2-methylpropyl)-3-methylcyclohexane
CID 79298659
cis-(1S,3R)-1-methyl-3-prop-1-en-2-ylcyclohexane
CID 13138751
4-methyl-1-[(3R)-3-methylcyclohexyl]pentan-1-ol
CID 142020091
2-(3-methylcyclohexyl)pentan-3-ol
CID 79436238
(3-methylcyclohexyl)-(2-methylcyclopropyl)methanol
CID 65422554
2-propanoyloxyethyl 2-(3-methylcyclohexyl)propanoate
CID 142609759

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(3-methylbut-3-en-2-yl)cyclohexane?
The IUPAC name of 1-methyl-3-(3-methylbut-3-en-2-yl)cyclohexane (CID 139213261) is 1-methyl-3-(3-methylbut-3-en-2-yl)cyclohexane.
What is the SMILES notation for 1-methyl-3-(3-methylbut-3-en-2-yl)cyclohexane?
The canonical SMILES for 1-methyl-3-(3-methylbut-3-en-2-yl)cyclohexane is C=C(C)C(C)C1CCCC(C)C1.
What is the InChIKey of 1-methyl-3-(3-methylbut-3-en-2-yl)cyclohexane?
The InChIKey is OJGUCWXEUGURET-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22/c1-9(2)11(4)12-7-5-6-10(3)8-12/h10-12H,1,5-8H2,2-4H3.
What are the key properties of 1-methyl-3-(3-methylbut-3-en-2-yl)cyclohexane?
1-methyl-3-(3-methylbut-3-en-2-yl)cyclohexane has a molecular weight of 166.31 g/mol, XLogP of 4.02, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(3-methylbut-3-en-2-yl)cyclohexane is sourced from PubChem (CID 139213261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).