1-(6-bromohexoxy)-4,4-dimethylpentane

C13H27BrO — CID 19987564

IUPAC1-(6-bromohexoxy)-4,4-dimethylpentane
SMILESCC(C)(C)CCCOCCCCCCBr
InChIInChI=1S/C13H27BrO/c1-13(2,3)9-8-12-15-11-7-5-4-6-10-14/h4-12H2,1-3H3
InChIKeyYCLBEXLQWOSCJK-UHFFFAOYSA-N
MW279.26 g/mol
LogP4.78
Rot. Bonds9

About 1-(6-bromohexoxy)-4,4-dimethylpentane

1-(6-bromohexoxy)-4,4-dimethylpentane (PubChem CID 19987564) has the molecular formula C13H27BrO and a molecular weight of 279.26 g/mol. Its IUPAC name is 1-(6-bromohexoxy)-4,4-dimethylpentane.

Molecular Properties

Compound Name1-(6-bromohexoxy)-4,4-dimethylpentane
PubChem CID19987564
Molecular FormulaC13H27BrO
Molecular Weight279.26 g/mol
Exact Mass278.12
IUPAC Name1-(6-bromohexoxy)-4,4-dimethylpentane
SMILESCC(C)(C)CCCOCCCCCCBr
InChIInChI=1S/C13H27BrO/c1-13(2,3)9-8-12-15-11-7-5-4-6-10-14/h4-12H2,1-3H3
InChIKeyYCLBEXLQWOSCJK-UHFFFAOYSA-N
XLogP4.78
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.26
LogP ≤ 54.78
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

2-(Bromomethyl)-5,5-dimethyloxane
CID 134690899
1-(Bromomethyl)-1-(methoxymethyl)cyclopentane
CID 65000973
3-(Bromomethyl)-3-ethyloxane
CID 66042262
4-(Bromomethyl)-4-ethyl-1-(2,2,2-trifluoroethoxy)hexane
CID 66047621
4-(Bromomethyl)-4-methyl-1-(2,2,2-trifluoroethoxy)hexane
CID 66048525
3-(Bromomethyl)-3-methyl-1-(2,2,2-trifluoroethoxy)hexane
CID 66050660
3-[4-(3-Bromo-propoxy)-butyl]-3-methyl-oxetane
CID 18761016
1-(6-Bromohexoxy)-5-methylhexane
CID 19987541
1-(6-Bromohexoxy)-3-ethylpentane
CID 19987554
1-Bromo-6-isopentyloxy hexane
CID 21434038
1-Bromo-6-(2-methylpropoxy)hexane
CID 22072586
3-(4-Bromobutoxymethyl)heptane
CID 43165212

Frequently Asked Questions

What is the IUPAC name of 1-(6-bromohexoxy)-4,4-dimethylpentane?
The IUPAC name of 1-(6-bromohexoxy)-4,4-dimethylpentane (CID 19987564) is 1-(6-bromohexoxy)-4,4-dimethylpentane.
What is the SMILES notation for 1-(6-bromohexoxy)-4,4-dimethylpentane?
The canonical SMILES for 1-(6-bromohexoxy)-4,4-dimethylpentane is CC(C)(C)CCCOCCCCCCBr.
What is the InChIKey of 1-(6-bromohexoxy)-4,4-dimethylpentane?
The InChIKey is YCLBEXLQWOSCJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27BrO/c1-13(2,3)9-8-12-15-11-7-5-4-6-10-14/h4-12H2,1-3H3.
What are the key properties of 1-(6-bromohexoxy)-4,4-dimethylpentane?
1-(6-bromohexoxy)-4,4-dimethylpentane has a molecular weight of 279.26 g/mol, XLogP of 4.78, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromohexoxy)-4,4-dimethylpentane is sourced from PubChem (CID 19987564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).