2-[2-[(1R,2E)-2-(bromomethylidene)-1-methylcyclohexyl]ethyl]-2,5,5-trimethyl-1,3-dioxane

C17H29BrO2 — CID 10807461

IUPAC2-[2-[(1R,2E)-2-(bromomethylidene)-1-methylcyclohexyl]ethyl]-2,5,5-trimethyl-1,3-dioxane
SMILESCC1(C)COC(C)(CC[C@@]2(C)CCCC/C2=C\Br)OC1
InChIInChI=1S/C17H29BrO2/c1-15(2)12-19-17(4,20-13-15)10-9-16(3)8-6-5-7-14(16)11-18/h11H,5-10,12-13H2,1-4H3/b14-11+/t16-/m1/s1
InChIKeyJASHRYSJMMQWOF-WSYSLRRZSA-N
MW345.32 g/mol
LogP5.41
Rot. Bonds3

About 2-[2-[(1R,2E)-2-(bromomethylidene)-1-methylcyclohexyl]ethyl]-2,5,5-trimethyl-1,3-dioxane

2-[2-[(1R,2E)-2-(bromomethylidene)-1-methylcyclohexyl]ethyl]-2,5,5-trimethyl-1,3-dioxane (PubChem CID 10807461) has the molecular formula C17H29BrO2 and a molecular weight of 345.32 g/mol. Its IUPAC name is 2-[2-[(1R,2E)-2-(bromomethylidene)-1-methylcyclohexyl]ethyl]-2,5,5-trimethyl-1,3-dioxane.

Molecular Properties

Compound Name2-[2-[(1R,2E)-2-(bromomethylidene)-1-methylcyclohexyl]ethyl]-2,5,5-trimethyl-1,3-dioxane
PubChem CID10807461
Molecular FormulaC17H29BrO2
Molecular Weight345.32 g/mol
Exact Mass344.14
IUPAC Name2-[2-[(1R,2E)-2-(bromomethylidene)-1-methylcyclohexyl]ethyl]-2,5,5-trimethyl-1,3-dioxane
SMILESCC1(C)COC(C)(CC[C@@]2(C)CCCC/C2=C\Br)OC1
InChIInChI=1S/C17H29BrO2/c1-15(2)12-19-17(4,20-13-15)10-9-16(3)8-6-5-7-14(16)11-18/h11H,5-10,12-13H2,1-4H3/b14-11+/t16-/m1/s1
InChIKeyJASHRYSJMMQWOF-WSYSLRRZSA-N
XLogP5.41
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.32
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-[2-[(1R,2E)-2-(bromomethylidene)-1-methylcyclohexyl]ethyl]-2,5,5-trimethyl-1,3-dioxane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,3-Dimethyl-10-methylidene-2,4-dioxaspiro[5.5]undecane
CID 101032014

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1R,2E)-2-(bromomethylidene)-1-methylcyclohexyl]ethyl]-2,5,5-trimethyl-1,3-dioxane?
The IUPAC name of 2-[2-[(1R,2E)-2-(bromomethylidene)-1-methylcyclohexyl]ethyl]-2,5,5-trimethyl-1,3-dioxane (CID 10807461) is 2-[2-[(1R,2E)-2-(bromomethylidene)-1-methylcyclohexyl]ethyl]-2,5,5-trimethyl-1,3-dioxane.
What is the SMILES notation for 2-[2-[(1R,2E)-2-(bromomethylidene)-1-methylcyclohexyl]ethyl]-2,5,5-trimethyl-1,3-dioxane?
The canonical SMILES for 2-[2-[(1R,2E)-2-(bromomethylidene)-1-methylcyclohexyl]ethyl]-2,5,5-trimethyl-1,3-dioxane is CC1(C)COC(C)(CC[C@@]2(C)CCCC/C2=C\Br)OC1.
What is the InChIKey of 2-[2-[(1R,2E)-2-(bromomethylidene)-1-methylcyclohexyl]ethyl]-2,5,5-trimethyl-1,3-dioxane?
The InChIKey is JASHRYSJMMQWOF-WSYSLRRZSA-N. The full InChI is InChI=1S/C17H29BrO2/c1-15(2)12-19-17(4,20-13-15)10-9-16(3)8-6-5-7-14(16)11-18/h11H,5-10,12-13H2,1-4H3/b14-11+/t16-/m1/s1.
What are the key properties of 2-[2-[(1R,2E)-2-(bromomethylidene)-1-methylcyclohexyl]ethyl]-2,5,5-trimethyl-1,3-dioxane?
2-[2-[(1R,2E)-2-(bromomethylidene)-1-methylcyclohexyl]ethyl]-2,5,5-trimethyl-1,3-dioxane has a molecular weight of 345.32 g/mol, XLogP of 5.41, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1R,2E)-2-(bromomethylidene)-1-methylcyclohexyl]ethyl]-2,5,5-trimethyl-1,3-dioxane is sourced from PubChem (CID 10807461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).