5-butan-2-yl-2-[(1S,2R)-2,4-dimethylcyclohex-3-en-1-yl]-5-methyl-1,3-dioxane

C17H30O2 — CID 165363674

IUPAC5-butan-2-yl-2-[(1S,2R)-2,4-dimethylcyclohex-3-en-1-yl]-5-methyl-1,3-dioxane
SMILESCCC(C)C1(C)COC([C@H]2CCC(C)=C[C@H]2C)OC1
InChIInChI=1S/C17H30O2/c1-6-14(4)17(5)10-18-16(19-11-17)15-8-7-12(2)9-13(15)3/h9,13-16H,6-8,10-11H2,1-5H3/t13-,14?,15+,16?,17?/m1/s1
InChIKeyDASQRZJTRKBKPP-QRUVOMJDSA-N
MW266.42 g/mol
LogP4.40
Rot. Bonds3

About 5-butan-2-yl-2-[(1S,2R)-2,4-dimethylcyclohex-3-en-1-yl]-5-methyl-1,3-dioxane

5-butan-2-yl-2-[(1S,2R)-2,4-dimethylcyclohex-3-en-1-yl]-5-methyl-1,3-dioxane (PubChem CID 165363674) has the molecular formula C17H30O2 and a molecular weight of 266.42 g/mol. Its IUPAC name is 5-butan-2-yl-2-[(1S,2R)-2,4-dimethylcyclohex-3-en-1-yl]-5-methyl-1,3-dioxane.

Molecular Properties

Compound Name5-butan-2-yl-2-[(1S,2R)-2,4-dimethylcyclohex-3-en-1-yl]-5-methyl-1,3-dioxane
PubChem CID165363674
Molecular FormulaC17H30O2
Molecular Weight266.42 g/mol
Exact Mass266.22
IUPAC Name5-butan-2-yl-2-[(1S,2R)-2,4-dimethylcyclohex-3-en-1-yl]-5-methyl-1,3-dioxane
SMILESCCC(C)C1(C)COC([C@H]2CCC(C)=C[C@H]2C)OC1
InChIInChI=1S/C17H30O2/c1-6-14(4)17(5)10-18-16(19-11-17)15-8-7-12(2)9-13(15)3/h9,13-16H,6-8,10-11H2,1-5H3/t13-,14?,15+,16?,17?/m1/s1
InChIKeyDASQRZJTRKBKPP-QRUVOMJDSA-N
XLogP4.40
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.42
LogP ≤ 54.40
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-[(1S,2R)-2,4-dimethylcyclohex-3-en-1-yl]-5-methyl-1,3-dioxane?
The IUPAC name of 5-butan-2-yl-2-[(1S,2R)-2,4-dimethylcyclohex-3-en-1-yl]-5-methyl-1,3-dioxane (CID 165363674) is 5-butan-2-yl-2-[(1S,2R)-2,4-dimethylcyclohex-3-en-1-yl]-5-methyl-1,3-dioxane.
What is the SMILES notation for 5-butan-2-yl-2-[(1S,2R)-2,4-dimethylcyclohex-3-en-1-yl]-5-methyl-1,3-dioxane?
The canonical SMILES for 5-butan-2-yl-2-[(1S,2R)-2,4-dimethylcyclohex-3-en-1-yl]-5-methyl-1,3-dioxane is CCC(C)C1(C)COC([C@H]2CCC(C)=C[C@H]2C)OC1.
What is the InChIKey of 5-butan-2-yl-2-[(1S,2R)-2,4-dimethylcyclohex-3-en-1-yl]-5-methyl-1,3-dioxane?
The InChIKey is DASQRZJTRKBKPP-QRUVOMJDSA-N. The full InChI is InChI=1S/C17H30O2/c1-6-14(4)17(5)10-18-16(19-11-17)15-8-7-12(2)9-13(15)3/h9,13-16H,6-8,10-11H2,1-5H3/t13-,14?,15+,16?,17?/m1/s1.
What are the key properties of 5-butan-2-yl-2-[(1S,2R)-2,4-dimethylcyclohex-3-en-1-yl]-5-methyl-1,3-dioxane?
5-butan-2-yl-2-[(1S,2R)-2,4-dimethylcyclohex-3-en-1-yl]-5-methyl-1,3-dioxane has a molecular weight of 266.42 g/mol, XLogP of 4.40, 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-[(1S,2R)-2,4-dimethylcyclohex-3-en-1-yl]-5-methyl-1,3-dioxane is sourced from PubChem (CID 165363674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).