8-(4-bromophenyl)octa-5,7-diyn-1-ol

C14H13BrO — CID 122399225

IUPAC8-(4-bromophenyl)octa-5,7-diyn-1-ol
SMILESOCCCCC#CC#Cc1ccc(Br)cc1
InChIInChI=1S/C14H13BrO/c15-14-10-8-13(9-11-14)7-5-3-1-2-4-6-12-16/h8-11,16H,2,4,6,12H2
InChIKeyISSHILKLTFYWDW-UHFFFAOYSA-N
MW277.16 g/mol
LogP2.97
Rot. Bonds3

About 8-(4-bromophenyl)octa-5,7-diyn-1-ol

8-(4-bromophenyl)octa-5,7-diyn-1-ol (PubChem CID 122399225) has the molecular formula C14H13BrO and a molecular weight of 277.16 g/mol. Its IUPAC name is 8-(4-bromophenyl)octa-5,7-diyn-1-ol.

Molecular Properties

Compound Name8-(4-bromophenyl)octa-5,7-diyn-1-ol
PubChem CID122399225
Molecular FormulaC14H13BrO
Molecular Weight277.16 g/mol
Exact Mass276.01
IUPAC Name8-(4-bromophenyl)octa-5,7-diyn-1-ol
SMILESOCCCCC#CC#Cc1ccc(Br)cc1
InChIInChI=1S/C14H13BrO/c15-14-10-8-13(9-11-14)7-5-3-1-2-4-6-12-16/h8-11,16H,2,4,6,12H2
InChIKeyISSHILKLTFYWDW-UHFFFAOYSA-N
XLogP2.97
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.16
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-(4-bromophenyl)octa-5,7-diyn-1-ol?
The IUPAC name of 8-(4-bromophenyl)octa-5,7-diyn-1-ol (CID 122399225) is 8-(4-bromophenyl)octa-5,7-diyn-1-ol.
What is the SMILES notation for 8-(4-bromophenyl)octa-5,7-diyn-1-ol?
The canonical SMILES for 8-(4-bromophenyl)octa-5,7-diyn-1-ol is OCCCCC#CC#Cc1ccc(Br)cc1.
What is the InChIKey of 8-(4-bromophenyl)octa-5,7-diyn-1-ol?
The InChIKey is ISSHILKLTFYWDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrO/c15-14-10-8-13(9-11-14)7-5-3-1-2-4-6-12-16/h8-11,16H,2,4,6,12H2.
What are the key properties of 8-(4-bromophenyl)octa-5,7-diyn-1-ol?
8-(4-bromophenyl)octa-5,7-diyn-1-ol has a molecular weight of 277.16 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-bromophenyl)octa-5,7-diyn-1-ol is sourced from PubChem (CID 122399225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).