1-bromo-3,5-diethyl-5-methylheptane

C12H25Br — CID 142522205

IUPAC1-bromo-3,5-diethyl-5-methylheptane
SMILESCCC(CCBr)CC(C)(CC)CC
InChIInChI=1S/C12H25Br/c1-5-11(8-9-13)10-12(4,6-2)7-3/h11H,5-10H2,1-4H3
InChIKeyFIDBAJNTHKCRIR-UHFFFAOYSA-N
MW249.24 g/mol
LogP5.01
Rot. Bonds7

About 1-bromo-3,5-diethyl-5-methylheptane

1-bromo-3,5-diethyl-5-methylheptane (PubChem CID 142522205) has the molecular formula C12H25Br and a molecular weight of 249.24 g/mol. Its IUPAC name is 1-bromo-3,5-diethyl-5-methylheptane.

Molecular Properties

Compound Name1-bromo-3,5-diethyl-5-methylheptane
PubChem CID142522205
Molecular FormulaC12H25Br
Molecular Weight249.24 g/mol
Exact Mass248.11
IUPAC Name1-bromo-3,5-diethyl-5-methylheptane
SMILESCCC(CCBr)CC(C)(CC)CC
InChIInChI=1S/C12H25Br/c1-5-11(8-9-13)10-12(4,6-2)7-3/h11H,5-10H2,1-4H3
InChIKeyFIDBAJNTHKCRIR-UHFFFAOYSA-N
XLogP5.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500249.24
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1,9-dichloro-4,6-diethyl-4-methylnonane
CID 174996053
(3,5-diethyl-5-methylheptanoyl) 3,5-diethyl-5-methylheptaneperoxoate
CID 88735884
3,5-diethyl-5-methylundecane
CID 123513202
ethane;3-ethyl-3-methylpentane
CID 158904304
3-ethyl-3,5-dimethylheptane;methane
CID 167702557
3-ethyl-3-methylpentane-1,1-diol
CID 23586221
3-ethyl-5,5-dimethylhexan-1-amine
CID 83682161
3-(bromomethyl)-1,1-difluoro-3-methylpentane
CID 165443659
(3S)-5-ethyl-3,5-dimethyloctane
CID 143713459
4-ethyl-2,2,9,9-tetramethyldecane
CID 157105314
4-ethyl-2,2-dimethylundecane
CID 57148290
6-amino-4-ethyl-2-methylhexan-2-ol
CID 146359266

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3,5-diethyl-5-methylheptane?
The IUPAC name of 1-bromo-3,5-diethyl-5-methylheptane (CID 142522205) is 1-bromo-3,5-diethyl-5-methylheptane.
What is the SMILES notation for 1-bromo-3,5-diethyl-5-methylheptane?
The canonical SMILES for 1-bromo-3,5-diethyl-5-methylheptane is CCC(CCBr)CC(C)(CC)CC.
What is the InChIKey of 1-bromo-3,5-diethyl-5-methylheptane?
The InChIKey is FIDBAJNTHKCRIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25Br/c1-5-11(8-9-13)10-12(4,6-2)7-3/h11H,5-10H2,1-4H3.
What are the key properties of 1-bromo-3,5-diethyl-5-methylheptane?
1-bromo-3,5-diethyl-5-methylheptane has a molecular weight of 249.24 g/mol, XLogP of 5.01, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3,5-diethyl-5-methylheptane is sourced from PubChem (CID 142522205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).