1-bromo-6-(3-butoxypropoxy)hexane

C13H27BrO2 — CID 19987565

IUPAC1-bromo-6-(3-butoxypropoxy)hexane
SMILESCCCCOCCCOCCCCCCBr
InChIInChI=1S/C13H27BrO2/c1-2-3-10-15-12-8-13-16-11-7-5-4-6-9-14/h2-13H2,1H3
InChIKeyUXPLCJKXKVEQJC-UHFFFAOYSA-N
MW295.26 g/mol
LogP4.17
Rot. Bonds13

About 1-bromo-6-(3-butoxypropoxy)hexane

1-bromo-6-(3-butoxypropoxy)hexane (PubChem CID 19987565) has the molecular formula C13H27BrO2 and a molecular weight of 295.26 g/mol. Its IUPAC name is 1-bromo-6-(3-butoxypropoxy)hexane.

Molecular Properties

Compound Name1-bromo-6-(3-butoxypropoxy)hexane
PubChem CID19987565
Molecular FormulaC13H27BrO2
Molecular Weight295.26 g/mol
Exact Mass294.12
IUPAC Name1-bromo-6-(3-butoxypropoxy)hexane
SMILESCCCCOCCCOCCCCCCBr
InChIInChI=1S/C13H27BrO2/c1-2-3-10-15-12-8-13-16-11-7-5-4-6-9-14/h2-13H2,1H3
InChIKeyUXPLCJKXKVEQJC-UHFFFAOYSA-N
XLogP4.17
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.26
LogP ≤ 54.17
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-bromo-8-butoxyoctane
CID 88564770
1-bromo-9-(2-butoxyethoxy)nonane
CID 105343286
1-bromo-7-heptoxyheptane
CID 59707760
1-(6-bromohexoxy)decane
CID 163381140
1,8-bis(4-bromobutoxy)octane
CID 139648501
1,5-bis(4-bromobutoxy)pentane
CID 139648570
1-(2-bromoethoxy)nonane
CID 59341239
1-butoxybutane;1-octadecoxyoctadecane
CID 174669460
1-butoxydotriacontane
CID 91693232
1,10-bis(2-butoxyethoxy)decane
CID 90257337
1-(3-octoxypropoxy)nonane
CID 123372111
1-dodecoxyhexadecane
CID 22256973

Frequently Asked Questions

What is the IUPAC name of 1-bromo-6-(3-butoxypropoxy)hexane?
The IUPAC name of 1-bromo-6-(3-butoxypropoxy)hexane (CID 19987565) is 1-bromo-6-(3-butoxypropoxy)hexane.
What is the SMILES notation for 1-bromo-6-(3-butoxypropoxy)hexane?
The canonical SMILES for 1-bromo-6-(3-butoxypropoxy)hexane is CCCCOCCCOCCCCCCBr.
What is the InChIKey of 1-bromo-6-(3-butoxypropoxy)hexane?
The InChIKey is UXPLCJKXKVEQJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27BrO2/c1-2-3-10-15-12-8-13-16-11-7-5-4-6-9-14/h2-13H2,1H3.
What are the key properties of 1-bromo-6-(3-butoxypropoxy)hexane?
1-bromo-6-(3-butoxypropoxy)hexane has a molecular weight of 295.26 g/mol, XLogP of 4.17, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-6-(3-butoxypropoxy)hexane is sourced from PubChem (CID 19987565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).