bis[2-(bromomethyl)-1-methylcyclohexyl]methanone

C17H28Br2O — CID 67713362

IUPACbis[2-(bromomethyl)-1-methylcyclohexyl]methanone
SMILESCC1(C(=O)C2(C)CCCCC2CBr)CCCCC1CBr
InChIInChI=1S/C17H28Br2O/c1-16(9-5-3-7-13(16)11-18)15(20)17(2)10-6-4-8-14(17)12-19/h13-14H,3-12H2,1-2H3
InChIKeyQYISZJLJLVNVLJ-UHFFFAOYSA-N
MW408.22 g/mol
LogP5.74
Rot. Bonds4

About bis[2-(bromomethyl)-1-methylcyclohexyl]methanone

bis[2-(bromomethyl)-1-methylcyclohexyl]methanone (PubChem CID 67713362) has the molecular formula C17H28Br2O and a molecular weight of 408.22 g/mol. Its IUPAC name is bis[2-(bromomethyl)-1-methylcyclohexyl]methanone.

Molecular Properties

Compound Namebis[2-(bromomethyl)-1-methylcyclohexyl]methanone
PubChem CID67713362
Molecular FormulaC17H28Br2O
Molecular Weight408.22 g/mol
Exact Mass406.05
IUPAC Namebis[2-(bromomethyl)-1-methylcyclohexyl]methanone
SMILESCC1(C(=O)C2(C)CCCCC2CBr)CCCCC1CBr
InChIInChI=1S/C17H28Br2O/c1-16(9-5-3-7-13(16)11-18)15(20)17(2)10-6-4-8-14(17)12-19/h13-14H,3-12H2,1-2H3
InChIKeyQYISZJLJLVNVLJ-UHFFFAOYSA-N
XLogP5.74
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.22
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

bis[2-(bromomethyl)-1-methylcyclopentyl]methanone
CID 142644678
(2S)-2-amino-1-methylcyclohexane-1-carboxylic acid
CID 67285208
trans-(1S,2R)-2-amino-1-methylcycloheptane-1-carboxylic acid
CID 67314910
2-amino-1-methylcycloheptane-1-carboxylic acid
CID 67314913
cyclohexylmethyl 2-amino-1-methylcyclohexane-1-carboxylate
CID 83216614
2-carbamoyl-1-methylcyclohexane-1-carboxylic acid
CID 151708609
(1R)-2-amino-1-methylcyclopentane-1-carboxylic acid
CID 129318014
trans-(1S,2R)-2-amino-1-methylcyclopentane-1-carboxylic acid
CID 55284582
1-[(1S,2S)-2-hydroxy-1-methylcyclohexyl]ethanone
CID 42646159
[4-(bromomethyl)piperidin-1-yl]-(2,2-dimethylcyclohexyl)methanone
CID 107183985
2-amino-1-methyl-N-prop-2-enylcyclohexane-1-carboxamide
CID 130645619
(2-amino-1-methylcyclopentyl)-cyclohexylmethanone
CID 116607149

Frequently Asked Questions

What is the IUPAC name of bis[2-(bromomethyl)-1-methylcyclohexyl]methanone?
The IUPAC name of bis[2-(bromomethyl)-1-methylcyclohexyl]methanone (CID 67713362) is bis[2-(bromomethyl)-1-methylcyclohexyl]methanone.
What is the SMILES notation for bis[2-(bromomethyl)-1-methylcyclohexyl]methanone?
The canonical SMILES for bis[2-(bromomethyl)-1-methylcyclohexyl]methanone is CC1(C(=O)C2(C)CCCCC2CBr)CCCCC1CBr.
What is the InChIKey of bis[2-(bromomethyl)-1-methylcyclohexyl]methanone?
The InChIKey is QYISZJLJLVNVLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28Br2O/c1-16(9-5-3-7-13(16)11-18)15(20)17(2)10-6-4-8-14(17)12-19/h13-14H,3-12H2,1-2H3.
What are the key properties of bis[2-(bromomethyl)-1-methylcyclohexyl]methanone?
bis[2-(bromomethyl)-1-methylcyclohexyl]methanone has a molecular weight of 408.22 g/mol, XLogP of 5.74, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(bromomethyl)-1-methylcyclohexyl]methanone is sourced from PubChem (CID 67713362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).