1-bromo-4-ethylbenzene;but-3-yn-1-ol;bis(carbon dioxide);4-(4-ethylphenyl)but-3-yn-1-ol

C26H29BrO6 — CID 167689129

IUPAC1-bromo-4-ethylbenzene;but-3-yn-1-ol;bis(carbon dioxide);4-(4-ethylphenyl)but-3-yn-1-ol
SMILESC#CCCO.CCc1ccc(Br)cc1.CCc1ccc(C#CCCO)cc1.O=C=O.O=C=O
InChIInChI=1S/C12H14O.C8H9Br.C4H6O.2CO2/c1-2-11-6-8-12(9-7-11)5-3-4-10-13;1-2-7-3-5-8(9)6-4-7;1-2-3-4-5;2*2-1-3/h6-9,13H,2,4,10H2,1H3;3-6H,2H2,1H3;1,5H,3-4H2;;
InChIKeyWQWJGAMSEFMLMM-UHFFFAOYSA-N
MW517.42 g/mol
LogP3.83
Rot. Bonds4

About 1-bromo-4-ethylbenzene;but-3-yn-1-ol;bis(carbon dioxide);4-(4-ethylphenyl)but-3-yn-1-ol

1-bromo-4-ethylbenzene;but-3-yn-1-ol;bis(carbon dioxide);4-(4-ethylphenyl)but-3-yn-1-ol (PubChem CID 167689129) has the molecular formula C26H29BrO6 and a molecular weight of 517.42 g/mol. Its IUPAC name is 1-bromo-4-ethylbenzene;but-3-yn-1-ol;bis(carbon dioxide);4-(4-ethylphenyl)but-3-yn-1-ol.

Molecular Properties

Compound Name1-bromo-4-ethylbenzene;but-3-yn-1-ol;bis(carbon dioxide);4-(4-ethylphenyl)but-3-yn-1-ol
PubChem CID167689129
Molecular FormulaC26H29BrO6
Molecular Weight517.42 g/mol
Exact Mass516.11
IUPAC Name1-bromo-4-ethylbenzene;but-3-yn-1-ol;bis(carbon dioxide);4-(4-ethylphenyl)but-3-yn-1-ol
SMILESC#CCCO.CCc1ccc(Br)cc1.CCc1ccc(C#CCCO)cc1.O=C=O.O=C=O
InChIInChI=1S/C12H14O.C8H9Br.C4H6O.2CO2/c1-2-11-6-8-12(9-7-11)5-3-4-10-13;1-2-7-3-5-8(9)6-4-7;1-2-3-4-5;2*2-1-3/h6-9,13H,2,4,10H2,1H3;3-6H,2H2,1H3;1,5H,3-4H2;;
InChIKeyWQWJGAMSEFMLMM-UHFFFAOYSA-N
XLogP3.83
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.42
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-bromo-4-ethylbenzene;but-3-yn-1-ol;bis(carbon dioxide);4-(4-ethylphenyl)but-3-yn-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-ethylbenzene;but-3-yn-1-ol;bis(carbon dioxide);4-(4-ethylphenyl)but-3-yn-1-ol?
The IUPAC name of 1-bromo-4-ethylbenzene;but-3-yn-1-ol;bis(carbon dioxide);4-(4-ethylphenyl)but-3-yn-1-ol (CID 167689129) is 1-bromo-4-ethylbenzene;but-3-yn-1-ol;bis(carbon dioxide);4-(4-ethylphenyl)but-3-yn-1-ol.
What is the SMILES notation for 1-bromo-4-ethylbenzene;but-3-yn-1-ol;bis(carbon dioxide);4-(4-ethylphenyl)but-3-yn-1-ol?
The canonical SMILES for 1-bromo-4-ethylbenzene;but-3-yn-1-ol;bis(carbon dioxide);4-(4-ethylphenyl)but-3-yn-1-ol is C#CCCO.CCc1ccc(Br)cc1.CCc1ccc(C#CCCO)cc1.O=C=O.O=C=O.
What is the InChIKey of 1-bromo-4-ethylbenzene;but-3-yn-1-ol;bis(carbon dioxide);4-(4-ethylphenyl)but-3-yn-1-ol?
The InChIKey is WQWJGAMSEFMLMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O.C8H9Br.C4H6O.2CO2/c1-2-11-6-8-12(9-7-11)5-3-4-10-13;1-2-7-3-5-8(9)6-4-7;1-2-3-4-5;2*2-1-3/h6-9,13H,2,4,10H2,1H3;3-6H,2H2,1H3;1,5H,3-4H2;;.
What are the key properties of 1-bromo-4-ethylbenzene;but-3-yn-1-ol;bis(carbon dioxide);4-(4-ethylphenyl)but-3-yn-1-ol?
1-bromo-4-ethylbenzene;but-3-yn-1-ol;bis(carbon dioxide);4-(4-ethylphenyl)but-3-yn-1-ol has a molecular weight of 517.42 g/mol, XLogP of 3.83, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-ethylbenzene;but-3-yn-1-ol;bis(carbon dioxide);4-(4-ethylphenyl)but-3-yn-1-ol is sourced from PubChem (CID 167689129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).