4,4-bis(bromomethyl)-1-methoxy-5-methylhexane

C10H20Br2O — CID 79455465

IUPAC4,4-bis(bromomethyl)-1-methoxy-5-methylhexane
SMILESCOCCCC(CBr)(CBr)C(C)C
InChIInChI=1S/C10H20Br2O/c1-9(2)10(7-11,8-12)5-4-6-13-3/h9H,4-8H2,1-3H3
InChIKeySQIRHLPPPBQNJS-UHFFFAOYSA-N
MW316.08 g/mol
LogP3.85
Rot. Bonds7

About 4,4-bis(bromomethyl)-1-methoxy-5-methylhexane

4,4-bis(bromomethyl)-1-methoxy-5-methylhexane (PubChem CID 79455465) has the molecular formula C10H20Br2O and a molecular weight of 316.08 g/mol. Its IUPAC name is 4,4-bis(bromomethyl)-1-methoxy-5-methylhexane.

Molecular Properties

Compound Name4,4-bis(bromomethyl)-1-methoxy-5-methylhexane
PubChem CID79455465
Molecular FormulaC10H20Br2O
Molecular Weight316.08 g/mol
Exact Mass313.99
IUPAC Name4,4-bis(bromomethyl)-1-methoxy-5-methylhexane
SMILESCOCCCC(CBr)(CBr)C(C)C
InChIInChI=1S/C10H20Br2O/c1-9(2)10(7-11,8-12)5-4-6-13-3/h9H,4-8H2,1-3H3
InChIKeySQIRHLPPPBQNJS-UHFFFAOYSA-N
XLogP3.85
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.08
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-2-(bromomethyl)-2-(methoxymethyl)-3-methylbutane
CID 103985334
1-bromo-2-(bromomethyl)-5-methoxy-2-methylpentane
CID 79453623
1-[3,3-bis(bromomethyl)-4-methylpentoxy]-4-methoxybenzene
CID 79456113
3-(bromomethyl)-1-[2-(2-methoxyethoxy)ethoxy]-3,4-dimethylpentane
CID 104568791
3,3-bis(bromomethyl)-4-methyl-1-propan-2-ylsulfonylpentane
CID 106734912
(2S)-5-methoxypentan-2-amine
CID 93315322
1-bromo-4-[1-bromo-2-(bromomethyl)-5-methoxypentan-2-yl]benzene
CID 79455927
1-bromo-2-methoxyethane;phosphane
CID 87651016
1,3-dimethoxypropane;2,3,3,5-tetramethylhexane
CID 175249202
1-methoxy-3,3-dimethylbutane;2,2,3-trimethylbutane
CID 158785130
4-(3-aminopropyl)-4-propan-2-ylheptane-1,7-diamine
CID 59061259
3,3-bis(bromomethyl)-1-(2-methoxyethoxy)-5-methylhexane
CID 79452780

Frequently Asked Questions

What is the IUPAC name of 4,4-bis(bromomethyl)-1-methoxy-5-methylhexane?
The IUPAC name of 4,4-bis(bromomethyl)-1-methoxy-5-methylhexane (CID 79455465) is 4,4-bis(bromomethyl)-1-methoxy-5-methylhexane.
What is the SMILES notation for 4,4-bis(bromomethyl)-1-methoxy-5-methylhexane?
The canonical SMILES for 4,4-bis(bromomethyl)-1-methoxy-5-methylhexane is COCCCC(CBr)(CBr)C(C)C.
What is the InChIKey of 4,4-bis(bromomethyl)-1-methoxy-5-methylhexane?
The InChIKey is SQIRHLPPPBQNJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20Br2O/c1-9(2)10(7-11,8-12)5-4-6-13-3/h9H,4-8H2,1-3H3.
What are the key properties of 4,4-bis(bromomethyl)-1-methoxy-5-methylhexane?
4,4-bis(bromomethyl)-1-methoxy-5-methylhexane has a molecular weight of 316.08 g/mol, XLogP of 3.85, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-bis(bromomethyl)-1-methoxy-5-methylhexane is sourced from PubChem (CID 79455465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).