4-bromo-1-prop-1-en-2-yloxybutan-2-ol

C7H13BrO2 — CID 123752024

IUPAC4-bromo-1-prop-1-en-2-yloxybutan-2-ol
SMILESC=C(C)OCC(O)CCBr
InChIInChI=1S/C7H13BrO2/c1-6(2)10-5-7(9)3-4-8/h7,9H,1,3-5H2,2H3
InChIKeyHAPGGODJICJGNO-UHFFFAOYSA-N
MW209.08 g/mol
LogP1.68
Rot. Bonds5

About 4-bromo-1-prop-1-en-2-yloxybutan-2-ol

4-bromo-1-prop-1-en-2-yloxybutan-2-ol (PubChem CID 123752024) has the molecular formula C7H13BrO2 and a molecular weight of 209.08 g/mol. Its IUPAC name is 4-bromo-1-prop-1-en-2-yloxybutan-2-ol.

Molecular Properties

Compound Name4-bromo-1-prop-1-en-2-yloxybutan-2-ol
PubChem CID123752024
Molecular FormulaC7H13BrO2
Molecular Weight209.08 g/mol
Exact Mass208.01
IUPAC Name4-bromo-1-prop-1-en-2-yloxybutan-2-ol
SMILESC=C(C)OCC(O)CCBr
InChIInChI=1S/C7H13BrO2/c1-6(2)10-5-7(9)3-4-8/h7,9H,1,3-5H2,2H3
InChIKeyHAPGGODJICJGNO-UHFFFAOYSA-N
XLogP1.68
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.08
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-Prop-1-en-2-yloxybutan-2-ol
CID 53979990
2-Prop-1-en-2-yloxybutan-1-ol
CID 54283791
3-Bromopropane-1,2-diol;prop-1-en-2-olate
CID 18506362
4-Bromobutane-1,2-diol;prop-1-en-2-olate
CID 19876662
(S)-4-bromo-1,2-butanediol acetonide
CID 86746149
5-Bromo-2-methoxypent-1-en-3-ol
CID 88885346
1-Bromo-3-prop-1-en-2-yloxypropan-2-ol
CID 88929183
(2R)-1-bromo-3-prop-1-en-2-yloxypropan-2-ol
CID 88929324
(2S)-1-bromo-3-prop-1-en-2-yloxypropan-2-ol
CID 88929430
(2R)-3-bromopropane-1,2-diol;prop-1-en-2-olate
CID 158853326

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-prop-1-en-2-yloxybutan-2-ol?
The IUPAC name of 4-bromo-1-prop-1-en-2-yloxybutan-2-ol (CID 123752024) is 4-bromo-1-prop-1-en-2-yloxybutan-2-ol.
What is the SMILES notation for 4-bromo-1-prop-1-en-2-yloxybutan-2-ol?
The canonical SMILES for 4-bromo-1-prop-1-en-2-yloxybutan-2-ol is C=C(C)OCC(O)CCBr.
What is the InChIKey of 4-bromo-1-prop-1-en-2-yloxybutan-2-ol?
The InChIKey is HAPGGODJICJGNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13BrO2/c1-6(2)10-5-7(9)3-4-8/h7,9H,1,3-5H2,2H3.
What are the key properties of 4-bromo-1-prop-1-en-2-yloxybutan-2-ol?
4-bromo-1-prop-1-en-2-yloxybutan-2-ol has a molecular weight of 209.08 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-prop-1-en-2-yloxybutan-2-ol is sourced from PubChem (CID 123752024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).