3-(bromomethyl)-1-(3-methoxypropoxy)-5-methylhexane

C12H25BrO2 — CID 103185020

IUPAC3-(bromomethyl)-1-(3-methoxypropoxy)-5-methylhexane
SMILESCOCCCOCCC(CBr)CC(C)C
InChIInChI=1S/C12H25BrO2/c1-11(2)9-12(10-13)5-8-15-7-4-6-14-3/h11-12H,4-10H2,1-3H3
InChIKeyNDPYPZWAKONEJI-UHFFFAOYSA-N
MW281.23 g/mol
LogP3.49
Rot. Bonds10

About 3-(bromomethyl)-1-(3-methoxypropoxy)-5-methylhexane

3-(bromomethyl)-1-(3-methoxypropoxy)-5-methylhexane (PubChem CID 103185020) has the molecular formula C12H25BrO2 and a molecular weight of 281.23 g/mol. Its IUPAC name is 3-(bromomethyl)-1-(3-methoxypropoxy)-5-methylhexane.

Molecular Properties

Compound Name3-(bromomethyl)-1-(3-methoxypropoxy)-5-methylhexane
PubChem CID103185020
Molecular FormulaC12H25BrO2
Molecular Weight281.23 g/mol
Exact Mass280.10
IUPAC Name3-(bromomethyl)-1-(3-methoxypropoxy)-5-methylhexane
SMILESCOCCCOCCC(CBr)CC(C)C
InChIInChI=1S/C12H25BrO2/c1-11(2)9-12(10-13)5-8-15-7-4-6-14-3/h11-12H,4-10H2,1-3H3
InChIKeyNDPYPZWAKONEJI-UHFFFAOYSA-N
XLogP3.49
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.23
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(3-methoxypropoxy)-3-methylbutane
CID 18925853
1-bromo-2-(methoxymethyl)-4-methylpentane
CID 103985154
2-[2-(3-methoxypropoxy)ethyl]propane-1,3-diol
CID 103185077
1-bromo-2-(3-methoxypropoxymethyl)pentane
CID 65010988
1-methoxy-3-[3-(3-methoxypropoxy)propoxy]propane
CID 6432627
2-[2-(3-methoxypropoxy)ethyl]-N-propan-2-ylpentan-1-amine
CID 103183286
1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-methylpentane
CID 58473516
4-(bromomethyl)-2-methylundecane
CID 66049402
5-[2-(3-methoxypropoxy)ethoxy]-3-methylpentane-1-thiol
CID 103176253
1-bromo-3-(2-methoxyethoxy)propane
CID 15636133
6-[2-(3-methoxypropoxy)ethoxy]hexan-2-amine
CID 103177211
3-(bromomethyl)-1-[2-(2-methoxyethoxy)ethoxy]-4-methylpentane
CID 104568738

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-1-(3-methoxypropoxy)-5-methylhexane?
The IUPAC name of 3-(bromomethyl)-1-(3-methoxypropoxy)-5-methylhexane (CID 103185020) is 3-(bromomethyl)-1-(3-methoxypropoxy)-5-methylhexane.
What is the SMILES notation for 3-(bromomethyl)-1-(3-methoxypropoxy)-5-methylhexane?
The canonical SMILES for 3-(bromomethyl)-1-(3-methoxypropoxy)-5-methylhexane is COCCCOCCC(CBr)CC(C)C.
What is the InChIKey of 3-(bromomethyl)-1-(3-methoxypropoxy)-5-methylhexane?
The InChIKey is NDPYPZWAKONEJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25BrO2/c1-11(2)9-12(10-13)5-8-15-7-4-6-14-3/h11-12H,4-10H2,1-3H3.
What are the key properties of 3-(bromomethyl)-1-(3-methoxypropoxy)-5-methylhexane?
3-(bromomethyl)-1-(3-methoxypropoxy)-5-methylhexane has a molecular weight of 281.23 g/mol, XLogP of 3.49, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-1-(3-methoxypropoxy)-5-methylhexane is sourced from PubChem (CID 103185020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).