2-bromo-4-methoxypentan-3-ol;2-(1-methoxyethyl)-3-methyloxirane

C12H25BrO4 — CID 159840609

IUPAC2-bromo-4-methoxypentan-3-ol;2-(1-methoxyethyl)-3-methyloxirane
SMILESCOC(C)C(O)C(C)Br.COC(C)C1OC1C
InChIInChI=1S/C6H13BrO2.C6H12O2/c1-4(7)6(8)5(2)9-3;1-4(7-3)6-5(2)8-6/h4-6,8H,1-3H3;4-6H,1-3H3
InChIKeyNOPYYMFLSFMZGU-UHFFFAOYSA-N
MW313.23 g/mol
LogP1.97
Rot. Bonds5

About 2-bromo-4-methoxypentan-3-ol;2-(1-methoxyethyl)-3-methyloxirane

2-bromo-4-methoxypentan-3-ol;2-(1-methoxyethyl)-3-methyloxirane (PubChem CID 159840609) has the molecular formula C12H25BrO4 and a molecular weight of 313.23 g/mol. Its IUPAC name is 2-bromo-4-methoxypentan-3-ol;2-(1-methoxyethyl)-3-methyloxirane.

Molecular Properties

Compound Name2-bromo-4-methoxypentan-3-ol;2-(1-methoxyethyl)-3-methyloxirane
PubChem CID159840609
Molecular FormulaC12H25BrO4
Molecular Weight313.23 g/mol
Exact Mass312.09
IUPAC Name2-bromo-4-methoxypentan-3-ol;2-(1-methoxyethyl)-3-methyloxirane
SMILESCOC(C)C(O)C(C)Br.COC(C)C1OC1C
InChIInChI=1S/C6H13BrO2.C6H12O2/c1-4(7)6(8)5(2)9-3;1-4(7-3)6-5(2)8-6/h4-6,8H,1-3H3;4-6H,1-3H3
InChIKeyNOPYYMFLSFMZGU-UHFFFAOYSA-N
XLogP1.97
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.23
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

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(2R,3S)-3-[(1S)-1-methoxyethyl]oxirane-2-carbaldehyde
CID 44541819
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CID 157416424
bromo(methoxy)methanol
CID 54225350
1-hydroxyethyl hypobromite
CID 141268184
ethane;1-methoxyethanol
CID 157348595
2-[1-(2,2-dimethylpropoxy)ethyl]-3-methyloxirane
CID 91348346
5-methoxy-2-methyl-6-propan-2-yloxane-3,4-diol
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CID 58590815

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-methoxypentan-3-ol;2-(1-methoxyethyl)-3-methyloxirane?
The IUPAC name of 2-bromo-4-methoxypentan-3-ol;2-(1-methoxyethyl)-3-methyloxirane (CID 159840609) is 2-bromo-4-methoxypentan-3-ol;2-(1-methoxyethyl)-3-methyloxirane.
What is the SMILES notation for 2-bromo-4-methoxypentan-3-ol;2-(1-methoxyethyl)-3-methyloxirane?
The canonical SMILES for 2-bromo-4-methoxypentan-3-ol;2-(1-methoxyethyl)-3-methyloxirane is COC(C)C(O)C(C)Br.COC(C)C1OC1C.
What is the InChIKey of 2-bromo-4-methoxypentan-3-ol;2-(1-methoxyethyl)-3-methyloxirane?
The InChIKey is NOPYYMFLSFMZGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13BrO2.C6H12O2/c1-4(7)6(8)5(2)9-3;1-4(7-3)6-5(2)8-6/h4-6,8H,1-3H3;4-6H,1-3H3.
What are the key properties of 2-bromo-4-methoxypentan-3-ol;2-(1-methoxyethyl)-3-methyloxirane?
2-bromo-4-methoxypentan-3-ol;2-(1-methoxyethyl)-3-methyloxirane has a molecular weight of 313.23 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-methoxypentan-3-ol;2-(1-methoxyethyl)-3-methyloxirane is sourced from PubChem (CID 159840609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).