2-[4-(2-bicyclo[2.2.1]hept-5-enyl)butyl]-2-propan-2-yl-1,3-dioxane

C18H30O2 — CID 23560960

IUPAC2-[4-(2-bicyclo[2.2.1]hept-5-enyl)butyl]-2-propan-2-yl-1,3-dioxane
SMILESCC(C)C1(CCCCC2CC3C=CC2C3)OCCCO1
InChIInChI=1S/C18H30O2/c1-14(2)18(19-10-5-11-20-18)9-4-3-6-16-12-15-7-8-17(16)13-15/h7-8,14-17H,3-6,9-13H2,1-2H3
InChIKeyKYPBIRDZTKXHAQ-UHFFFAOYSA-N
MW278.44 g/mol
LogP4.55
Rot. Bonds6

About 2-[4-(2-bicyclo[2.2.1]hept-5-enyl)butyl]-2-propan-2-yl-1,3-dioxane

2-[4-(2-bicyclo[2.2.1]hept-5-enyl)butyl]-2-propan-2-yl-1,3-dioxane (PubChem CID 23560960) has the molecular formula C18H30O2 and a molecular weight of 278.44 g/mol. Its IUPAC name is 2-[4-(2-bicyclo[2.2.1]hept-5-enyl)butyl]-2-propan-2-yl-1,3-dioxane.

Molecular Properties

Compound Name2-[4-(2-bicyclo[2.2.1]hept-5-enyl)butyl]-2-propan-2-yl-1,3-dioxane
PubChem CID23560960
Molecular FormulaC18H30O2
Molecular Weight278.44 g/mol
Exact Mass278.22
IUPAC Name2-[4-(2-bicyclo[2.2.1]hept-5-enyl)butyl]-2-propan-2-yl-1,3-dioxane
SMILESCC(C)C1(CCCCC2CC3C=CC2C3)OCCCO1
InChIInChI=1S/C18H30O2/c1-14(2)18(19-10-5-11-20-18)9-4-3-6-16-12-15-7-8-17(16)13-15/h7-8,14-17H,3-6,9-13H2,1-2H3
InChIKeyKYPBIRDZTKXHAQ-UHFFFAOYSA-N
XLogP4.55
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-bicyclo[2.2.1]hept-5-enyl)butyl]-2-propan-2-yl-1,3-dioxane?
The IUPAC name of 2-[4-(2-bicyclo[2.2.1]hept-5-enyl)butyl]-2-propan-2-yl-1,3-dioxane (CID 23560960) is 2-[4-(2-bicyclo[2.2.1]hept-5-enyl)butyl]-2-propan-2-yl-1,3-dioxane.
What is the SMILES notation for 2-[4-(2-bicyclo[2.2.1]hept-5-enyl)butyl]-2-propan-2-yl-1,3-dioxane?
The canonical SMILES for 2-[4-(2-bicyclo[2.2.1]hept-5-enyl)butyl]-2-propan-2-yl-1,3-dioxane is CC(C)C1(CCCCC2CC3C=CC2C3)OCCCO1.
What is the InChIKey of 2-[4-(2-bicyclo[2.2.1]hept-5-enyl)butyl]-2-propan-2-yl-1,3-dioxane?
The InChIKey is KYPBIRDZTKXHAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O2/c1-14(2)18(19-10-5-11-20-18)9-4-3-6-16-12-15-7-8-17(16)13-15/h7-8,14-17H,3-6,9-13H2,1-2H3.
What are the key properties of 2-[4-(2-bicyclo[2.2.1]hept-5-enyl)butyl]-2-propan-2-yl-1,3-dioxane?
2-[4-(2-bicyclo[2.2.1]hept-5-enyl)butyl]-2-propan-2-yl-1,3-dioxane has a molecular weight of 278.44 g/mol, XLogP of 4.55, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-bicyclo[2.2.1]hept-5-enyl)butyl]-2-propan-2-yl-1,3-dioxane is sourced from PubChem (CID 23560960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).