5-(4-bromobutoxy)-3-methylpentane-1,3-diol

C10H21BrO3 — CID 139648581

IUPAC5-(4-bromobutoxy)-3-methylpentane-1,3-diol
SMILESCC(O)(CCO)CCOCCCCBr
InChIInChI=1S/C10H21BrO3/c1-10(13,4-7-12)5-9-14-8-3-2-6-11/h12-13H,2-9H2,1H3
InChIKeyPOPLBVBYWBIQTH-UHFFFAOYSA-N
MW269.18 g/mol
LogP1.70
Rot. Bonds9

About 5-(4-bromobutoxy)-3-methylpentane-1,3-diol

5-(4-bromobutoxy)-3-methylpentane-1,3-diol (PubChem CID 139648581) has the molecular formula C10H21BrO3 and a molecular weight of 269.18 g/mol. Its IUPAC name is 5-(4-bromobutoxy)-3-methylpentane-1,3-diol.

Molecular Properties

Compound Name5-(4-bromobutoxy)-3-methylpentane-1,3-diol
PubChem CID139648581
Molecular FormulaC10H21BrO3
Molecular Weight269.18 g/mol
Exact Mass268.07
IUPAC Name5-(4-bromobutoxy)-3-methylpentane-1,3-diol
SMILESCC(O)(CCO)CCOCCCCBr
InChIInChI=1S/C10H21BrO3/c1-10(13,4-7-12)5-9-14-8-3-2-6-11/h12-13H,2-9H2,1H3
InChIKeyPOPLBVBYWBIQTH-UHFFFAOYSA-N
XLogP1.70
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.18
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

1,8-bis(4-bromobutoxy)octane
CID 139648501
1,5-bis(4-bromobutoxy)pentane
CID 139648570
[1-(4-bromobutoxy)-2-methylpropan-2-yl]-dimethylsilane
CID 173114080
7-(6-hydroxy-5,5-dimethylhexoxy)-3,3-dimethylheptan-1-ol
CID 59111002
1-bromo-8-butoxyoctane
CID 88564770
1-bromo-7-heptoxyheptane
CID 59707760
1-(6-bromohexoxy)decane
CID 163381140
5-(2-bromoethoxy)pentan-1-ol
CID 87396378
tert-butyl 3-(6-bromohexoxy)propanoate
CID 165436316
1-bromo-9-(2-butoxyethoxy)nonane
CID 105343286
1-bromo-6-(3-butoxypropoxy)hexane
CID 19987565
5-(5,5,5-trihydroxypentoxy)pentane-1,1,1-triol
CID 87378318

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromobutoxy)-3-methylpentane-1,3-diol?
The IUPAC name of 5-(4-bromobutoxy)-3-methylpentane-1,3-diol (CID 139648581) is 5-(4-bromobutoxy)-3-methylpentane-1,3-diol.
What is the SMILES notation for 5-(4-bromobutoxy)-3-methylpentane-1,3-diol?
The canonical SMILES for 5-(4-bromobutoxy)-3-methylpentane-1,3-diol is CC(O)(CCO)CCOCCCCBr.
What is the InChIKey of 5-(4-bromobutoxy)-3-methylpentane-1,3-diol?
The InChIKey is POPLBVBYWBIQTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21BrO3/c1-10(13,4-7-12)5-9-14-8-3-2-6-11/h12-13H,2-9H2,1H3.
What are the key properties of 5-(4-bromobutoxy)-3-methylpentane-1,3-diol?
5-(4-bromobutoxy)-3-methylpentane-1,3-diol has a molecular weight of 269.18 g/mol, XLogP of 1.70, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromobutoxy)-3-methylpentane-1,3-diol is sourced from PubChem (CID 139648581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).