12-bromo-14,14-dimethyl-4,8-dioxatricyclo[9.5.0.03,9]hexadeca-1,3(9),10-triene

C16H21BrO2 — CID 63514604

IUPAC12-bromo-14,14-dimethyl-4,8-dioxatricyclo[9.5.0.03,9]hexadeca-1,3(9),10-triene
SMILESCC1(C)CCc2cc3c(cc2C(Br)C1)OCCCO3
InChIInChI=1S/C16H21BrO2/c1-16(2)5-4-11-8-14-15(19-7-3-6-18-14)9-12(11)13(17)10-16/h8-9,13H,3-7,10H2,1-2H3
InChIKeyLJRWEGPVVRDBSJ-UHFFFAOYSA-N
MW325.25 g/mol
LogP4.65
Rot. Bonds

About 12-bromo-14,14-dimethyl-4,8-dioxatricyclo[9.5.0.03,9]hexadeca-1,3(9),10-triene

12-bromo-14,14-dimethyl-4,8-dioxatricyclo[9.5.0.03,9]hexadeca-1,3(9),10-triene (PubChem CID 63514604) has the molecular formula C16H21BrO2 and a molecular weight of 325.25 g/mol. Its IUPAC name is 12-bromo-14,14-dimethyl-4,8-dioxatricyclo[9.5.0.03,9]hexadeca-1,3(9),10-triene.

Molecular Properties

Compound Name12-bromo-14,14-dimethyl-4,8-dioxatricyclo[9.5.0.03,9]hexadeca-1,3(9),10-triene
PubChem CID63514604
Molecular FormulaC16H21BrO2
Molecular Weight325.25 g/mol
Exact Mass324.07
IUPAC Name12-bromo-14,14-dimethyl-4,8-dioxatricyclo[9.5.0.03,9]hexadeca-1,3(9),10-triene
SMILESCC1(C)CCc2cc3c(cc2C(Br)C1)OCCCO3
InChIInChI=1S/C16H21BrO2/c1-16(2)5-4-11-8-14-15(19-7-3-6-18-14)9-12(11)13(17)10-16/h8-9,13H,3-7,10H2,1-2H3
InChIKeyLJRWEGPVVRDBSJ-UHFFFAOYSA-N
XLogP4.65
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.25
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 12-bromo-14,14-dimethyl-4,8-dioxatricyclo[9.5.0.03,9]hexadeca-1,3(9),10-triene?
The IUPAC name of 12-bromo-14,14-dimethyl-4,8-dioxatricyclo[9.5.0.03,9]hexadeca-1,3(9),10-triene (CID 63514604) is 12-bromo-14,14-dimethyl-4,8-dioxatricyclo[9.5.0.03,9]hexadeca-1,3(9),10-triene.
What is the SMILES notation for 12-bromo-14,14-dimethyl-4,8-dioxatricyclo[9.5.0.03,9]hexadeca-1,3(9),10-triene?
The canonical SMILES for 12-bromo-14,14-dimethyl-4,8-dioxatricyclo[9.5.0.03,9]hexadeca-1,3(9),10-triene is CC1(C)CCc2cc3c(cc2C(Br)C1)OCCCO3.
What is the InChIKey of 12-bromo-14,14-dimethyl-4,8-dioxatricyclo[9.5.0.03,9]hexadeca-1,3(9),10-triene?
The InChIKey is LJRWEGPVVRDBSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrO2/c1-16(2)5-4-11-8-14-15(19-7-3-6-18-14)9-12(11)13(17)10-16/h8-9,13H,3-7,10H2,1-2H3.
What are the key properties of 12-bromo-14,14-dimethyl-4,8-dioxatricyclo[9.5.0.03,9]hexadeca-1,3(9),10-triene?
12-bromo-14,14-dimethyl-4,8-dioxatricyclo[9.5.0.03,9]hexadeca-1,3(9),10-triene has a molecular weight of 325.25 g/mol, XLogP of 4.65, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-bromo-14,14-dimethyl-4,8-dioxatricyclo[9.5.0.03,9]hexadeca-1,3(9),10-triene is sourced from PubChem (CID 63514604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).