1-bromo-4-(bromomethyl)heptan-3-one

C8H14Br2O — CID 162413567

IUPAC1-bromo-4-(bromomethyl)heptan-3-one
SMILESCCCC(CBr)C(=O)CCBr
InChIInChI=1S/C8H14Br2O/c1-2-3-7(6-10)8(11)4-5-9/h7H,2-6H2,1H3
InChIKeyFPKSAGMLXHUDDD-UHFFFAOYSA-N
MW286.01 g/mol
LogP3.15
Rot. Bonds6

About 1-bromo-4-(bromomethyl)heptan-3-one

1-bromo-4-(bromomethyl)heptan-3-one (PubChem CID 162413567) has the molecular formula C8H14Br2O and a molecular weight of 286.01 g/mol. Its IUPAC name is 1-bromo-4-(bromomethyl)heptan-3-one.

Molecular Properties

Compound Name1-bromo-4-(bromomethyl)heptan-3-one
PubChem CID162413567
Molecular FormulaC8H14Br2O
Molecular Weight286.01 g/mol
Exact Mass283.94
IUPAC Name1-bromo-4-(bromomethyl)heptan-3-one
SMILESCCCC(CBr)C(=O)CCBr
InChIInChI=1S/C8H14Br2O/c1-2-3-7(6-10)8(11)4-5-9/h7H,2-6H2,1H3
InChIKeyFPKSAGMLXHUDDD-UHFFFAOYSA-N
XLogP3.15
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.01
LogP ≤ 53.15
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

1-bromo-5-methyl-2-Hexanone
CID 13809817
7-Bromo-4-methylheptan-2-one
CID 21677913
6-Bromo-4,4-dimethylhexan-2-one
CID 21677910
6-Bromo-3,3-dimethylhexan-2-one
CID 21677911
6-Bromo-4-methyl-2-hexanone
CID 85778744
3-(Bromomethyl)-5-methylhexan-2-one
CID 85951238
6-Bromo-2-methylhexan-3-one
CID 12643721
6-Bromo-3-methyl-2-hexanone
CID 13551528
3-(2-Bromoethyl)-4-methylpentan-2-one
CID 15709708
3,6-Dibrom-4-methylhexan-2-one
CID 129698339
4-Bromo-4-methyl-3-heptanone
CID 129776159
2,4-Dibromo-4-methyl-3-heptanone
CID 129776189

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-(bromomethyl)heptan-3-one?
The IUPAC name of 1-bromo-4-(bromomethyl)heptan-3-one (CID 162413567) is 1-bromo-4-(bromomethyl)heptan-3-one.
What is the SMILES notation for 1-bromo-4-(bromomethyl)heptan-3-one?
The canonical SMILES for 1-bromo-4-(bromomethyl)heptan-3-one is CCCC(CBr)C(=O)CCBr.
What is the InChIKey of 1-bromo-4-(bromomethyl)heptan-3-one?
The InChIKey is FPKSAGMLXHUDDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14Br2O/c1-2-3-7(6-10)8(11)4-5-9/h7H,2-6H2,1H3.
What are the key properties of 1-bromo-4-(bromomethyl)heptan-3-one?
1-bromo-4-(bromomethyl)heptan-3-one has a molecular weight of 286.01 g/mol, XLogP of 3.15, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-(bromomethyl)heptan-3-one is sourced from PubChem (CID 162413567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).