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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Related Compounds

(3'aS,6'aR)-5,5-dimethylspiro[1,3-dioxane-2,2'-3,3a,4,6a-tetrahydro-1H-pentalene]
CID 90682012
2'-(3-Cyclohexen-1-yl)spiro[bicyclo[2.2.1]hept-5-ene-2,5'-[1,3]dioxane]
CID 107116
(3'aR,4'S,6'aS)-4',5,5-trimethylspiro[1,3-dioxane-2,2'-3,3a,4,6a-tetrahydro-1H-pentalene]
CID 71606812
2-Methylspiro[1,3-dioxane-5,5'-bicyclo[2.2.1]hept-2-ene]
CID 134895236
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
5-[2-[2-[2-(2-Bicyclo[2.2.1]hept-5-enyl)ethoxy]-1,1,1-trifluoropropan-2-yl]oxyethyl]bicyclo[2.2.1]hept-2-ene
CID 122594327
4-Cyclohex-2-en-1-yl-1-methyl-2,6-dioxabicyclo[2.2.1]heptane
CID 86063455
[(1'R,2'S)-2,2-dimethylspiro[1,3-dioxane-5,3'-bicyclo[2.2.1]hept-5-ene]-2'-yl]methanol
CID 134833000
(1'R)-2,2-dimethyl-6'-methylidenespiro[1,3-dioxane-5,5'-bicyclo[2.2.1]hept-2-ene]
CID 134857329
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

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).