3-(bromomethyl)-2-butylcyclohexan-1-one

C11H19BrO — CID 10911853

IUPAC3-(bromomethyl)-2-butylcyclohexan-1-one
SMILESCCCCC1C(=O)CCCC1CBr
InChIInChI=1S/C11H19BrO/c1-2-3-6-10-9(8-12)5-4-7-11(10)13/h9-10H,2-8H2,1H3
InChIKeyVEMDZPJJRUPRPA-UHFFFAOYSA-N
MW247.18 g/mol
LogP3.56
Rot. Bonds4

About 3-(bromomethyl)-2-butylcyclohexan-1-one

3-(bromomethyl)-2-butylcyclohexan-1-one (PubChem CID 10911853) has the molecular formula C11H19BrO and a molecular weight of 247.18 g/mol. Its IUPAC name is 3-(bromomethyl)-2-butylcyclohexan-1-one.

Molecular Properties

Compound Name3-(bromomethyl)-2-butylcyclohexan-1-one
PubChem CID10911853
Molecular FormulaC11H19BrO
Molecular Weight247.18 g/mol
Exact Mass246.06
IUPAC Name3-(bromomethyl)-2-butylcyclohexan-1-one
SMILESCCCCC1C(=O)CCCC1CBr
InChIInChI=1S/C11H19BrO/c1-2-3-6-10-9(8-12)5-4-7-11(10)13/h9-10H,2-8H2,1H3
InChIKeyVEMDZPJJRUPRPA-UHFFFAOYSA-N
XLogP3.56
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.18
LogP ≤ 53.56
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

2-butylcyclopentan-1-one;methanamine
CID 174247706
2-butylcyclopentan-1-one;N,N-dimethylmethanamine
CID 145289923
ethane;3-(2-oxopropyl)-2-pentylcyclopentan-1-one
CID 90787158
methyl 2-[(1S,2S)-2-butyl-3-oxocyclopentyl]acetate
CID 154944016
trans-(2R,3R)-3-butyl-2-(4-methoxyphenyl)cyclohexan-1-one
CID 134968216
trans-(2S,3S)-2-pentyl-3-prop-2-enylcyclopentan-1-one
CID 134987535
cis-(2R,3S)-2-pentyl-3-prop-2-enylcyclopentan-1-one
CID 101144207
2-decylcyclopentan-1-one
CID 12823821
2-octylcyclohexane-1,3-dione
CID 102322610
2-butylcyclohexan-1-one;ethene
CID 174843360
trans-(2R,3S)-2-hexyl-3-[[4-(1-hydroxy-2-methylpropan-2-yl)phenoxy]methyl]cyclohexan-1-one
CID 143261517
ethane-1,2-diol;methyl 2-[(1S,2S)-3-oxo-2-pentylcyclopentyl]acetate
CID 154944035

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-2-butylcyclohexan-1-one?
The IUPAC name of 3-(bromomethyl)-2-butylcyclohexan-1-one (CID 10911853) is 3-(bromomethyl)-2-butylcyclohexan-1-one.
What is the SMILES notation for 3-(bromomethyl)-2-butylcyclohexan-1-one?
The canonical SMILES for 3-(bromomethyl)-2-butylcyclohexan-1-one is CCCCC1C(=O)CCCC1CBr.
What is the InChIKey of 3-(bromomethyl)-2-butylcyclohexan-1-one?
The InChIKey is VEMDZPJJRUPRPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19BrO/c1-2-3-6-10-9(8-12)5-4-7-11(10)13/h9-10H,2-8H2,1H3.
What are the key properties of 3-(bromomethyl)-2-butylcyclohexan-1-one?
3-(bromomethyl)-2-butylcyclohexan-1-one has a molecular weight of 247.18 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-2-butylcyclohexan-1-one is sourced from PubChem (CID 10911853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).