1-bromo-5-prop-2-ynoxypentane;1,5-dibromopentane;prop-2-yn-1-ol

C16H27Br3O2 — CID 167544576

IUPAC1-bromo-5-prop-2-ynoxypentane;1,5-dibromopentane;prop-2-yn-1-ol
SMILESBrCCCCCBr.C#CCO.C#CCOCCCCCBr
InChIInChI=1S/C8H13BrO.C5H10Br2.C3H4O/c1-2-7-10-8-5-3-4-6-9;6-4-2-1-3-5-7;1-2-3-4/h1H,3-8H2;1-5H2;1,4H,3H2
InChIKeyBPUYIKZFZVMTFL-UHFFFAOYSA-N
MW491.10 g/mol
LogP4.76
Rot. Bonds10

About 1-bromo-5-prop-2-ynoxypentane;1,5-dibromopentane;prop-2-yn-1-ol

1-bromo-5-prop-2-ynoxypentane;1,5-dibromopentane;prop-2-yn-1-ol (PubChem CID 167544576) has the molecular formula C16H27Br3O2 and a molecular weight of 491.10 g/mol. Its IUPAC name is 1-bromo-5-prop-2-ynoxypentane;1,5-dibromopentane;prop-2-yn-1-ol.

Molecular Properties

Compound Name1-bromo-5-prop-2-ynoxypentane;1,5-dibromopentane;prop-2-yn-1-ol
PubChem CID167544576
Molecular FormulaC16H27Br3O2
Molecular Weight491.10 g/mol
Exact Mass487.96
IUPAC Name1-bromo-5-prop-2-ynoxypentane;1,5-dibromopentane;prop-2-yn-1-ol
SMILESBrCCCCCBr.C#CCO.C#CCOCCCCCBr
InChIInChI=1S/C8H13BrO.C5H10Br2.C3H4O/c1-2-7-10-8-5-3-4-6-9;6-4-2-1-3-5-7;1-2-3-4/h1H,3-8H2;1-5H2;1,4H,3H2
InChIKeyBPUYIKZFZVMTFL-UHFFFAOYSA-N
XLogP4.76
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.10
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

12-prop-2-ynoxydodecan-1-ol
CID 21311697
5-prop-2-ynoxypentan-1-ol
CID 10796854
1-bromo-6-prop-2-ynylperoxyhexane
CID 152566322
1,8-bis(4-bromobutoxy)octane
CID 139648501
1,5-bis(4-bromobutoxy)pentane
CID 139648570
7-prop-2-ynoxyheptanamide
CID 91308975
4-prop-2-ynoxybutan-1-amine
CID 126972070
3-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethoxy]prop-1-yne
CID 91809458
3-methylidene-8-prop-2-ynoxyoct-1-ene
CID 13485192
2-[2-[2-[2-[2-[2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 156597060
2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethanol
CID 11506589
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 130317798

Frequently Asked Questions

What is the IUPAC name of 1-bromo-5-prop-2-ynoxypentane;1,5-dibromopentane;prop-2-yn-1-ol?
The IUPAC name of 1-bromo-5-prop-2-ynoxypentane;1,5-dibromopentane;prop-2-yn-1-ol (CID 167544576) is 1-bromo-5-prop-2-ynoxypentane;1,5-dibromopentane;prop-2-yn-1-ol.
What is the SMILES notation for 1-bromo-5-prop-2-ynoxypentane;1,5-dibromopentane;prop-2-yn-1-ol?
The canonical SMILES for 1-bromo-5-prop-2-ynoxypentane;1,5-dibromopentane;prop-2-yn-1-ol is BrCCCCCBr.C#CCO.C#CCOCCCCCBr.
What is the InChIKey of 1-bromo-5-prop-2-ynoxypentane;1,5-dibromopentane;prop-2-yn-1-ol?
The InChIKey is BPUYIKZFZVMTFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13BrO.C5H10Br2.C3H4O/c1-2-7-10-8-5-3-4-6-9;6-4-2-1-3-5-7;1-2-3-4/h1H,3-8H2;1-5H2;1,4H,3H2.
What are the key properties of 1-bromo-5-prop-2-ynoxypentane;1,5-dibromopentane;prop-2-yn-1-ol?
1-bromo-5-prop-2-ynoxypentane;1,5-dibromopentane;prop-2-yn-1-ol has a molecular weight of 491.10 g/mol, XLogP of 4.76, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-5-prop-2-ynoxypentane;1,5-dibromopentane;prop-2-yn-1-ol is sourced from PubChem (CID 167544576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).