1-bromo-3,4,4-trimethylpent-1-yn-3-ol

C8H13BrO — CID 3044303

IUPAC1-bromo-3,4,4-trimethylpent-1-yn-3-ol
SMILESCC(C)(C)C(C)(O)C#CBr
InChIInChI=1S/C8H13BrO/c1-7(2,3)8(4,10)5-6-9/h10H,1-4H3
InChIKeyOHBXLCZEPNYEIS-UHFFFAOYSA-N
MW205.09 g/mol
LogP2.14
Rot. Bonds

About 1-bromo-3,4,4-trimethylpent-1-yn-3-ol

1-bromo-3,4,4-trimethylpent-1-yn-3-ol (PubChem CID 3044303) has the molecular formula C8H13BrO and a molecular weight of 205.09 g/mol. Its IUPAC name is 1-bromo-3,4,4-trimethylpent-1-yn-3-ol.

Molecular Properties

Compound Name1-bromo-3,4,4-trimethylpent-1-yn-3-ol
PubChem CID3044303
Molecular FormulaC8H13BrO
Molecular Weight205.09 g/mol
Exact Mass204.01
IUPAC Name1-bromo-3,4,4-trimethylpent-1-yn-3-ol
SMILESCC(C)(C)C(C)(O)C#CBr
InChIInChI=1S/C8H13BrO/c1-7(2,3)8(4,10)5-6-9/h10H,1-4H3
InChIKeyOHBXLCZEPNYEIS-UHFFFAOYSA-N
XLogP2.14
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.09
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-3,4,4-trimethylpent-1-yn-3-ol?
The IUPAC name of 1-bromo-3,4,4-trimethylpent-1-yn-3-ol (CID 3044303) is 1-bromo-3,4,4-trimethylpent-1-yn-3-ol.
What is the SMILES notation for 1-bromo-3,4,4-trimethylpent-1-yn-3-ol?
The canonical SMILES for 1-bromo-3,4,4-trimethylpent-1-yn-3-ol is CC(C)(C)C(C)(O)C#CBr.
What is the InChIKey of 1-bromo-3,4,4-trimethylpent-1-yn-3-ol?
The InChIKey is OHBXLCZEPNYEIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13BrO/c1-7(2,3)8(4,10)5-6-9/h10H,1-4H3.
What are the key properties of 1-bromo-3,4,4-trimethylpent-1-yn-3-ol?
1-bromo-3,4,4-trimethylpent-1-yn-3-ol has a molecular weight of 205.09 g/mol, XLogP of 2.14, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3,4,4-trimethylpent-1-yn-3-ol is sourced from PubChem (CID 3044303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).