4-methyl-2-[3-(4-methylcyclohex-3-en-1-yl)but-1-en-2-yl]-1,3-dioxane

C16H26O2 — CID 22924793

IUPAC4-methyl-2-[3-(4-methylcyclohex-3-en-1-yl)but-1-en-2-yl]-1,3-dioxane
SMILESC=C(C1OCCC(C)O1)C(C)C1CC=C(C)CC1
InChIInChI=1S/C16H26O2/c1-11-5-7-15(8-6-11)13(3)14(4)16-17-10-9-12(2)18-16/h5,12-13,15-16H,4,6-10H2,1-3H3
InChIKeyJEENDXNAANWZKU-UHFFFAOYSA-N
MW250.38 g/mol
LogP4.08
Rot. Bonds3

About 4-methyl-2-[3-(4-methylcyclohex-3-en-1-yl)but-1-en-2-yl]-1,3-dioxane

4-methyl-2-[3-(4-methylcyclohex-3-en-1-yl)but-1-en-2-yl]-1,3-dioxane (PubChem CID 22924793) has the molecular formula C16H26O2 and a molecular weight of 250.38 g/mol. Its IUPAC name is 4-methyl-2-[3-(4-methylcyclohex-3-en-1-yl)but-1-en-2-yl]-1,3-dioxane.

Molecular Properties

Compound Name4-methyl-2-[3-(4-methylcyclohex-3-en-1-yl)but-1-en-2-yl]-1,3-dioxane
PubChem CID22924793
Molecular FormulaC16H26O2
Molecular Weight250.38 g/mol
Exact Mass250.19
IUPAC Name4-methyl-2-[3-(4-methylcyclohex-3-en-1-yl)but-1-en-2-yl]-1,3-dioxane
SMILESC=C(C1OCCC(C)O1)C(C)C1CC=C(C)CC1
InChIInChI=1S/C16H26O2/c1-11-5-7-15(8-6-11)13(3)14(4)16-17-10-9-12(2)18-16/h5,12-13,15-16H,4,6-10H2,1-3H3
InChIKeyJEENDXNAANWZKU-UHFFFAOYSA-N
XLogP4.08
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.38
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,3-Dioxane, 2-(2,4-dimethyl-3-cyclohexen-1-yl)-5-methyl-5-(1-methylpropyl)-
CID 16070752
1,3-Dioxane, 2-[(1R,2R)-2,4-dimethyl-3-cyclohexen1-yl]-5-methyl-5-(1-methylpropyl)-, cis-
CID 165363669
1,3-Dioxane, 2-[(1S,2S)-2,4-dimethyl-3-cyclohexen1-yl]-5-methyl-5-(1-methylpropyl)-, cis-
CID 165363673
1,3-Dioxane, 2-[(1S,2R)-2,4-dimethyl-3-cyclohexen1-yl]-5-methyl-5-(1-methylpropyl)-, cis-
CID 165363674
1,3-Dioxane, 2-[(1R,2S)-2,4-dimethyl-3-cyclohexen1-yl]-5-methyl-5-(1-methylpropyl)-, cis-
CID 165363675
5-Methyl-2-(2,4,6-trimethylcyclohex-3-en-1-yl)-1,3-dioxane
CID 3115171
4-Methyl-2-(2,4,6-trimethyl-3-cyclohexenyl)-1,3-dioxane
CID 3115172
4,4,6-Trimethyl-2-(2,4,6-trimethylcyclohex-3-en-1-yl)-1,3-dioxane
CID 3115173
3-Ethenyl-7,9,11-trimethyl-2,4-dioxaspiro[5.5]undec-8-ene
CID 3608643
7,9,11-Trimethyl-3-(2-methylpropyl)-2,4-dioxaspiro[5.5]undec-8-ene
CID 3772919
7,9,11-Trimethyl-3-pentyl-2,4-dioxaspiro[5.5]undec-8-ene
CID 3839279
5,5-Dimethyl-2-(2,4,6-trimethylcyclohex-3-en-1-yl)-1,3-dioxane
CID 4183772

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[3-(4-methylcyclohex-3-en-1-yl)but-1-en-2-yl]-1,3-dioxane?
The IUPAC name of 4-methyl-2-[3-(4-methylcyclohex-3-en-1-yl)but-1-en-2-yl]-1,3-dioxane (CID 22924793) is 4-methyl-2-[3-(4-methylcyclohex-3-en-1-yl)but-1-en-2-yl]-1,3-dioxane.
What is the SMILES notation for 4-methyl-2-[3-(4-methylcyclohex-3-en-1-yl)but-1-en-2-yl]-1,3-dioxane?
The canonical SMILES for 4-methyl-2-[3-(4-methylcyclohex-3-en-1-yl)but-1-en-2-yl]-1,3-dioxane is C=C(C1OCCC(C)O1)C(C)C1CC=C(C)CC1.
What is the InChIKey of 4-methyl-2-[3-(4-methylcyclohex-3-en-1-yl)but-1-en-2-yl]-1,3-dioxane?
The InChIKey is JEENDXNAANWZKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O2/c1-11-5-7-15(8-6-11)13(3)14(4)16-17-10-9-12(2)18-16/h5,12-13,15-16H,4,6-10H2,1-3H3.
What are the key properties of 4-methyl-2-[3-(4-methylcyclohex-3-en-1-yl)but-1-en-2-yl]-1,3-dioxane?
4-methyl-2-[3-(4-methylcyclohex-3-en-1-yl)but-1-en-2-yl]-1,3-dioxane has a molecular weight of 250.38 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[3-(4-methylcyclohex-3-en-1-yl)but-1-en-2-yl]-1,3-dioxane is sourced from PubChem (CID 22924793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).