5-butan-2-yl-2-cyclohex-3-en-1-yl-5-methyl-1,3-dioxane

C15H26O2 — CID 19803377

IUPAC5-butan-2-yl-2-cyclohex-3-en-1-yl-5-methyl-1,3-dioxane
SMILESCCC(C)C1(C)COC(C2CC=CCC2)OC1
InChIInChI=1S/C15H26O2/c1-4-12(2)15(3)10-16-14(17-11-15)13-8-6-5-7-9-13/h5-6,12-14H,4,7-11H2,1-3H3
InChIKeyXCEXVURQPRPITP-UHFFFAOYSA-N
MW238.37 g/mol
LogP3.77
Rot. Bonds3

About 5-butan-2-yl-2-cyclohex-3-en-1-yl-5-methyl-1,3-dioxane

5-butan-2-yl-2-cyclohex-3-en-1-yl-5-methyl-1,3-dioxane (PubChem CID 19803377) has the molecular formula C15H26O2 and a molecular weight of 238.37 g/mol. Its IUPAC name is 5-butan-2-yl-2-cyclohex-3-en-1-yl-5-methyl-1,3-dioxane.

Molecular Properties

Compound Name5-butan-2-yl-2-cyclohex-3-en-1-yl-5-methyl-1,3-dioxane
PubChem CID19803377
Molecular FormulaC15H26O2
Molecular Weight238.37 g/mol
Exact Mass238.19
IUPAC Name5-butan-2-yl-2-cyclohex-3-en-1-yl-5-methyl-1,3-dioxane
SMILESCCC(C)C1(C)COC(C2CC=CCC2)OC1
InChIInChI=1S/C15H26O2/c1-4-12(2)15(3)10-16-14(17-11-15)13-8-6-5-7-9-13/h5-6,12-14H,4,7-11H2,1-3H3
InChIKeyXCEXVURQPRPITP-UHFFFAOYSA-N
XLogP3.77
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-butan-2-yl-2-cyclohex-3-en-1-yl-5-methyl-1,3-dioxane?
The IUPAC name of 5-butan-2-yl-2-cyclohex-3-en-1-yl-5-methyl-1,3-dioxane (CID 19803377) is 5-butan-2-yl-2-cyclohex-3-en-1-yl-5-methyl-1,3-dioxane.
What is the SMILES notation for 5-butan-2-yl-2-cyclohex-3-en-1-yl-5-methyl-1,3-dioxane?
The canonical SMILES for 5-butan-2-yl-2-cyclohex-3-en-1-yl-5-methyl-1,3-dioxane is CCC(C)C1(C)COC(C2CC=CCC2)OC1.
What is the InChIKey of 5-butan-2-yl-2-cyclohex-3-en-1-yl-5-methyl-1,3-dioxane?
The InChIKey is XCEXVURQPRPITP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O2/c1-4-12(2)15(3)10-16-14(17-11-15)13-8-6-5-7-9-13/h5-6,12-14H,4,7-11H2,1-3H3.
What are the key properties of 5-butan-2-yl-2-cyclohex-3-en-1-yl-5-methyl-1,3-dioxane?
5-butan-2-yl-2-cyclohex-3-en-1-yl-5-methyl-1,3-dioxane has a molecular weight of 238.37 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butan-2-yl-2-cyclohex-3-en-1-yl-5-methyl-1,3-dioxane is sourced from PubChem (CID 19803377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).