4-bromo-9-ethynyl-3-methylpentacyclo[7.3.1.14,12.02,7.06,11]tetradecane

C17H21Br — CID 58838707

IUPAC4-bromo-9-ethynyl-3-methylpentacyclo[7.3.1.14,12.02,7.06,11]tetradecane
SMILESC#CC12CC3C4CC5(Br)CC3C(C1)C(C4C2)C5C
InChIInChI=1S/C17H21Br/c1-3-16-4-10-11-7-17(18)8-12(10)14(6-16)15(9(17)2)13(11)5-16/h1,9-15H,4-8H2,2H3
InChIKeyRVAIYJSXMVGFNJ-UHFFFAOYSA-N
MW305.26 g/mol
LogP4.09
Rot. Bonds

About 4-bromo-9-ethynyl-3-methylpentacyclo[7.3.1.14,12.02,7.06,11]tetradecane

4-bromo-9-ethynyl-3-methylpentacyclo[7.3.1.14,12.02,7.06,11]tetradecane (PubChem CID 58838707) has the molecular formula C17H21Br and a molecular weight of 305.26 g/mol. Its IUPAC name is 4-bromo-9-ethynyl-3-methylpentacyclo[7.3.1.14,12.02,7.06,11]tetradecane.

Molecular Properties

Compound Name4-bromo-9-ethynyl-3-methylpentacyclo[7.3.1.14,12.02,7.06,11]tetradecane
PubChem CID58838707
Molecular FormulaC17H21Br
Molecular Weight305.26 g/mol
Exact Mass304.08
IUPAC Name4-bromo-9-ethynyl-3-methylpentacyclo[7.3.1.14,12.02,7.06,11]tetradecane
SMILESC#CC12CC3C4CC5(Br)CC3C(C1)C(C4C2)C5C
InChIInChI=1S/C17H21Br/c1-3-16-4-10-11-7-17(18)8-12(10)14(6-16)15(9(17)2)13(11)5-16/h1,9-15H,4-8H2,2H3
InChIKeyRVAIYJSXMVGFNJ-UHFFFAOYSA-N
XLogP4.09
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.26
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-9-ethynyl-3-methylpentacyclo[7.3.1.14,12.02,7.06,11]tetradecane?
The IUPAC name of 4-bromo-9-ethynyl-3-methylpentacyclo[7.3.1.14,12.02,7.06,11]tetradecane (CID 58838707) is 4-bromo-9-ethynyl-3-methylpentacyclo[7.3.1.14,12.02,7.06,11]tetradecane.
What is the SMILES notation for 4-bromo-9-ethynyl-3-methylpentacyclo[7.3.1.14,12.02,7.06,11]tetradecane?
The canonical SMILES for 4-bromo-9-ethynyl-3-methylpentacyclo[7.3.1.14,12.02,7.06,11]tetradecane is C#CC12CC3C4CC5(Br)CC3C(C1)C(C4C2)C5C.
What is the InChIKey of 4-bromo-9-ethynyl-3-methylpentacyclo[7.3.1.14,12.02,7.06,11]tetradecane?
The InChIKey is RVAIYJSXMVGFNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21Br/c1-3-16-4-10-11-7-17(18)8-12(10)14(6-16)15(9(17)2)13(11)5-16/h1,9-15H,4-8H2,2H3.
What are the key properties of 4-bromo-9-ethynyl-3-methylpentacyclo[7.3.1.14,12.02,7.06,11]tetradecane?
4-bromo-9-ethynyl-3-methylpentacyclo[7.3.1.14,12.02,7.06,11]tetradecane has a molecular weight of 305.26 g/mol, XLogP of 4.09, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-9-ethynyl-3-methylpentacyclo[7.3.1.14,12.02,7.06,11]tetradecane is sourced from PubChem (CID 58838707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).