2-[7-(2-bicyclo[2.2.1]hept-5-enyl)heptyl]-1,3-dioxane

C18H30O2 — CID 23560976

IUPAC2-[7-(2-bicyclo[2.2.1]hept-5-enyl)heptyl]-1,3-dioxane
SMILESC1=CC2CC1CC2CCCCCCCC1OCCCO1
InChIInChI=1S/C18H30O2/c1(3-5-8-18-19-11-6-12-20-18)2-4-7-16-13-15-9-10-17(16)14-15/h9-10,15-18H,1-8,11-14H2
InChIKeyXGWYODXFGZITAX-UHFFFAOYSA-N
MW278.44 g/mol
LogP4.69
Rot. Bonds8

About 2-[7-(2-bicyclo[2.2.1]hept-5-enyl)heptyl]-1,3-dioxane

2-[7-(2-bicyclo[2.2.1]hept-5-enyl)heptyl]-1,3-dioxane (PubChem CID 23560976) has the molecular formula C18H30O2 and a molecular weight of 278.44 g/mol. Its IUPAC name is 2-[7-(2-bicyclo[2.2.1]hept-5-enyl)heptyl]-1,3-dioxane.

Molecular Properties

Compound Name2-[7-(2-bicyclo[2.2.1]hept-5-enyl)heptyl]-1,3-dioxane
PubChem CID23560976
Molecular FormulaC18H30O2
Molecular Weight278.44 g/mol
Exact Mass278.22
IUPAC Name2-[7-(2-bicyclo[2.2.1]hept-5-enyl)heptyl]-1,3-dioxane
SMILESC1=CC2CC1CC2CCCCCCCC1OCCCO1
InChIInChI=1S/C18H30O2/c1(3-5-8-18-19-11-6-12-20-18)2-4-7-16-13-15-9-10-17(16)14-15/h9-10,15-18H,1-8,11-14H2
InChIKeyXGWYODXFGZITAX-UHFFFAOYSA-N
XLogP4.69
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 54.69
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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Related Compounds

2'-(3-Cyclohexen-1-yl)spiro[bicyclo[2.2.1]hept-5-ene-2,5'-[1,3]dioxane]
CID 107116
2-Methylspiro[1,3-dioxane-5,5'-bicyclo[2.2.1]hept-2-ene]
CID 134895236
2'-Bicyclo(2.2.1)hept-5-en-2-ylspiro(bicyclo(2.2.1)hept-5-ene-2,5'-(1,3)dioxane)
CID 107174
6-(2-Bicyclo[2.2.1]hept-5-enyl)-5,5-difluoro-4-methoxy-2-propyl-4-(trifluoromethyl)-1,3-dioxane
CID 59310450
6-(2-Bicyclo[2.2.1]hept-5-enyl)-4-(1-ethoxyethoxy)-5,5-difluoro-2-propyl-4-(trifluoromethyl)-1,3-dioxane
CID 59310475
2-Propan-2-ylspiro[1,3-dioxane-5,5'-bicyclo[2.2.1]hept-2-ene]
CID 134879078
2,2-Dimethylspiro[1,3-dioxane-5,5'-bicyclo[2.2.1]hept-2-ene]
CID 134895169
3-(5-Norbornen-2-yl)-2,4-dioxaspiro(5.5)undec-8-ene
CID 44153096
5,5-Dimethyl-2-[2-(4-methylcyclohex-3-en-1-yl)propyl]-1,3-dioxane
CID 11253781
5-(Diethoxymethyl)bicyclo[2.2.1]hept-2-ene
CID 14613367
5-[[2-(2-Bicyclo[2.2.1]hept-5-enyl)-1-(2-bicyclo[2.2.1]hept-5-enylmethoxy)ethoxy]methyl]bicyclo[2.2.1]hept-2-ene
CID 20749007
2-[2-(2-Bicyclo[2.2.1]hept-5-enylmethoxy)ethyl]-1,3-dioxane
CID 21343810

Frequently Asked Questions

What is the IUPAC name of 2-[7-(2-bicyclo[2.2.1]hept-5-enyl)heptyl]-1,3-dioxane?
The IUPAC name of 2-[7-(2-bicyclo[2.2.1]hept-5-enyl)heptyl]-1,3-dioxane (CID 23560976) is 2-[7-(2-bicyclo[2.2.1]hept-5-enyl)heptyl]-1,3-dioxane.
What is the SMILES notation for 2-[7-(2-bicyclo[2.2.1]hept-5-enyl)heptyl]-1,3-dioxane?
The canonical SMILES for 2-[7-(2-bicyclo[2.2.1]hept-5-enyl)heptyl]-1,3-dioxane is C1=CC2CC1CC2CCCCCCCC1OCCCO1.
What is the InChIKey of 2-[7-(2-bicyclo[2.2.1]hept-5-enyl)heptyl]-1,3-dioxane?
The InChIKey is XGWYODXFGZITAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O2/c1(3-5-8-18-19-11-6-12-20-18)2-4-7-16-13-15-9-10-17(16)14-15/h9-10,15-18H,1-8,11-14H2.
What are the key properties of 2-[7-(2-bicyclo[2.2.1]hept-5-enyl)heptyl]-1,3-dioxane?
2-[7-(2-bicyclo[2.2.1]hept-5-enyl)heptyl]-1,3-dioxane has a molecular weight of 278.44 g/mol, XLogP of 4.69, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(2-bicyclo[2.2.1]hept-5-enyl)heptyl]-1,3-dioxane is sourced from PubChem (CID 23560976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).