2-(4-bromophenyl)hept-5-yn-2-ol

C13H15BrO — CID 104809274

IUPAC2-(4-bromophenyl)hept-5-yn-2-ol
SMILESCC#CCCC(C)(O)c1ccc(Br)cc1
InChIInChI=1S/C13H15BrO/c1-3-4-5-10-13(2,15)11-6-8-12(14)9-7-11/h6-9,15H,5,10H2,1-2H3
InChIKeyHGKWOPGQOSETQL-UHFFFAOYSA-N
MW267.17 g/mol
LogP3.46
Rot. Bonds3

About 2-(4-bromophenyl)hept-5-yn-2-ol

2-(4-bromophenyl)hept-5-yn-2-ol (PubChem CID 104809274) has the molecular formula C13H15BrO and a molecular weight of 267.17 g/mol. Its IUPAC name is 2-(4-bromophenyl)hept-5-yn-2-ol.

Molecular Properties

Compound Name2-(4-bromophenyl)hept-5-yn-2-ol
PubChem CID104809274
Molecular FormulaC13H15BrO
Molecular Weight267.17 g/mol
Exact Mass266.03
IUPAC Name2-(4-bromophenyl)hept-5-yn-2-ol
SMILESCC#CCCC(C)(O)c1ccc(Br)cc1
InChIInChI=1S/C13H15BrO/c1-3-4-5-10-13(2,15)11-6-8-12(14)9-7-11/h6-9,15H,5,10H2,1-2H3
InChIKeyHGKWOPGQOSETQL-UHFFFAOYSA-N
XLogP3.46
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.17
LogP ≤ 53.46
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 2-(4-bromophenyl)hept-5-yn-2-ol?
The IUPAC name of 2-(4-bromophenyl)hept-5-yn-2-ol (CID 104809274) is 2-(4-bromophenyl)hept-5-yn-2-ol.
What is the SMILES notation for 2-(4-bromophenyl)hept-5-yn-2-ol?
The canonical SMILES for 2-(4-bromophenyl)hept-5-yn-2-ol is CC#CCCC(C)(O)c1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenyl)hept-5-yn-2-ol?
The InChIKey is HGKWOPGQOSETQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrO/c1-3-4-5-10-13(2,15)11-6-8-12(14)9-7-11/h6-9,15H,5,10H2,1-2H3.
What are the key properties of 2-(4-bromophenyl)hept-5-yn-2-ol?
2-(4-bromophenyl)hept-5-yn-2-ol has a molecular weight of 267.17 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)hept-5-yn-2-ol is sourced from PubChem (CID 104809274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).