2-[4-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)butyl]-2-propan-2-yl-1,3-dioxane

C20H36O2 — CID 23560957

IUPAC2-[4-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)butyl]-2-propan-2-yl-1,3-dioxane
SMILESCC1C2CC(CCCCC3(C(C)C)OCCCO3)C(C2)C1C
InChIInChI=1S/C20H36O2/c1-14(2)20(21-10-7-11-22-20)9-6-5-8-17-12-18-13-19(17)16(4)15(18)3/h14-19H,5-13H2,1-4H3
InChIKeyMJFFGGQLZVLIRF-UHFFFAOYSA-N
MW308.51 g/mol
LogP5.26
Rot. Bonds6

About 2-[4-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)butyl]-2-propan-2-yl-1,3-dioxane

2-[4-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)butyl]-2-propan-2-yl-1,3-dioxane (PubChem CID 23560957) has the molecular formula C20H36O2 and a molecular weight of 308.51 g/mol. Its IUPAC name is 2-[4-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)butyl]-2-propan-2-yl-1,3-dioxane.

Molecular Properties

Compound Name2-[4-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)butyl]-2-propan-2-yl-1,3-dioxane
PubChem CID23560957
Molecular FormulaC20H36O2
Molecular Weight308.51 g/mol
Exact Mass308.27
IUPAC Name2-[4-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)butyl]-2-propan-2-yl-1,3-dioxane
SMILESCC1C2CC(CCCCC3(C(C)C)OCCCO3)C(C2)C1C
InChIInChI=1S/C20H36O2/c1-14(2)20(21-10-7-11-22-20)9-6-5-8-17-12-18-13-19(17)16(4)15(18)3/h14-19H,5-13H2,1-4H3
InChIKeyMJFFGGQLZVLIRF-UHFFFAOYSA-N
XLogP5.26
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.51
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[4-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)butyl]-2-propan-2-yl-1,3-dioxane with MolForge

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Related Compounds

1-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-4-(1,3-dioxan-2-yl)butan-2-ol
CID 23560908
actinium;bis(1-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-4-(1,3-dioxan-2-yl)butan-1-ol);bis(1-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-4-(1,3-dioxan-2-yl)butan-2-ol);bis(6-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1-(1,3-dioxan-2-yl)hexan-3-ol);bis(1-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-5-(1,3-dioxan-2-yl)pentan-1-ol);bis(1-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-3-(2-methyl-1,3-dioxan-2-yl)propan-1-ol)
CID 158040391
2-decyl-2-propan-2-yl-1,3-dioxolane
CID 89439062
2-octyl-2-propan-2-yl-1,3-dioxolane
CID 89439846
1-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-7-ethoxyheptan-4-ol
CID 21361769
4-[2-(2-propan-2-yl-1,3-dioxolan-2-yl)ethyl]-1-oxaspiro[2.5]octane
CID 139257551
2-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1-fluoroethanol
CID 23405415
2-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)ethyl-triethoxysilane
CID 21018762
1-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-5-(1,3-dioxolan-2-yl)pentan-1-ol
CID 23560915
2,3-dimethyl-5-(3,3,3-trifluoro-2-methyl-2-propan-2-yloxypropyl)bicyclo[2.2.1]heptane
CID 58205815
(4aS,8aR)-1,2,3-trimethyl-2,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydro-1H-cyclopenta[b]naphthalene
CID 123960499
2,2-di(propan-2-yl)-1,3-dioxane;2,2-di(propan-2-yl)-1,3-dioxolane;methane
CID 158994829

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)butyl]-2-propan-2-yl-1,3-dioxane?
The IUPAC name of 2-[4-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)butyl]-2-propan-2-yl-1,3-dioxane (CID 23560957) is 2-[4-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)butyl]-2-propan-2-yl-1,3-dioxane.
What is the SMILES notation for 2-[4-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)butyl]-2-propan-2-yl-1,3-dioxane?
The canonical SMILES for 2-[4-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)butyl]-2-propan-2-yl-1,3-dioxane is CC1C2CC(CCCCC3(C(C)C)OCCCO3)C(C2)C1C.
What is the InChIKey of 2-[4-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)butyl]-2-propan-2-yl-1,3-dioxane?
The InChIKey is MJFFGGQLZVLIRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O2/c1-14(2)20(21-10-7-11-22-20)9-6-5-8-17-12-18-13-19(17)16(4)15(18)3/h14-19H,5-13H2,1-4H3.
What are the key properties of 2-[4-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)butyl]-2-propan-2-yl-1,3-dioxane?
2-[4-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)butyl]-2-propan-2-yl-1,3-dioxane has a molecular weight of 308.51 g/mol, XLogP of 5.26, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)butyl]-2-propan-2-yl-1,3-dioxane is sourced from PubChem (CID 23560957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).