1-bromopentane-3,3-diol

C5H11BrO2 — CID 141205989

IUPAC1-bromopentane-3,3-diol
SMILESCCC(O)(O)CCBr
InChIInChI=1S/C5H11BrO2/c1-2-5(7,8)3-4-6/h7-8H,2-4H2,1H3
InChIKeyWUYSJXYGPNYACF-UHFFFAOYSA-N
MW183.04 g/mol
LogP0.86
Rot. Bonds3

About 1-bromopentane-3,3-diol

1-bromopentane-3,3-diol (PubChem CID 141205989) has the molecular formula C5H11BrO2 and a molecular weight of 183.04 g/mol. Its IUPAC name is 1-bromopentane-3,3-diol.

Molecular Properties

Compound Name1-bromopentane-3,3-diol
PubChem CID141205989
Molecular FormulaC5H11BrO2
Molecular Weight183.04 g/mol
Exact Mass181.99
IUPAC Name1-bromopentane-3,3-diol
SMILESCCC(O)(O)CCBr
InChIInChI=1S/C5H11BrO2/c1-2-5(7,8)3-4-6/h7-8H,2-4H2,1H3
InChIKeyWUYSJXYGPNYACF-UHFFFAOYSA-N
XLogP0.86
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.04
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

pentane-1,3,3-triol
CID 22001019
octane-3,3-diol
CID 157318438
nonane-3,3-diol
CID 22472104
azane;1-bromo-3,3-diethylpentane
CID 174530333
7,7,7-trichloroheptane-3,3-diol
CID 174561037
CID 162309133
CID 162309133
1-aminobutane-2,2-diol
CID 158169246
2-(2-bromoethyl)propane-1,2,3-triol
CID 87362264
1,5-dibromo-3,3-dimethylpentane
CID 12842710
1,5-dibromo-3-(2-bromoethyl)-3-methylpentane
CID 13088376
14,14-dihydroxyhexadecanoic acid
CID 146242114
2-methylbutan-2-ol;1,1,2-tribromoethanol
CID 174782089

Frequently Asked Questions

What is the IUPAC name of 1-bromopentane-3,3-diol?
The IUPAC name of 1-bromopentane-3,3-diol (CID 141205989) is 1-bromopentane-3,3-diol.
What is the SMILES notation for 1-bromopentane-3,3-diol?
The canonical SMILES for 1-bromopentane-3,3-diol is CCC(O)(O)CCBr.
What is the InChIKey of 1-bromopentane-3,3-diol?
The InChIKey is WUYSJXYGPNYACF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11BrO2/c1-2-5(7,8)3-4-6/h7-8H,2-4H2,1H3.
What are the key properties of 1-bromopentane-3,3-diol?
1-bromopentane-3,3-diol has a molecular weight of 183.04 g/mol, XLogP of 0.86, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromopentane-3,3-diol is sourced from PubChem (CID 141205989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).