10-(2-bromophenoxy)deca-2,5,8-triyn-1-ol

C16H13BrO2 — CID 70449454

IUPAC10-(2-bromophenoxy)deca-2,5,8-triyn-1-ol
SMILESOCC#CCC#CCC#CCOc1ccccc1Br
InChIInChI=1S/C16H13BrO2/c17-15-11-7-8-12-16(15)19-14-10-6-4-2-1-3-5-9-13-18/h7-8,11-12,18H,3-4,13-14H2
InChIKeyYRUGVOKYEHSKHR-UHFFFAOYSA-N
MW317.18 g/mol
LogP2.61
Rot. Bonds2

About 10-(2-bromophenoxy)deca-2,5,8-triyn-1-ol

10-(2-bromophenoxy)deca-2,5,8-triyn-1-ol (PubChem CID 70449454) has the molecular formula C16H13BrO2 and a molecular weight of 317.18 g/mol. Its IUPAC name is 10-(2-bromophenoxy)deca-2,5,8-triyn-1-ol.

Molecular Properties

Compound Name10-(2-bromophenoxy)deca-2,5,8-triyn-1-ol
PubChem CID70449454
Molecular FormulaC16H13BrO2
Molecular Weight317.18 g/mol
Exact Mass316.01
IUPAC Name10-(2-bromophenoxy)deca-2,5,8-triyn-1-ol
SMILESOCC#CCC#CCC#CCOc1ccccc1Br
InChIInChI=1S/C16H13BrO2/c17-15-11-7-8-12-16(15)19-14-10-6-4-2-1-3-5-9-13-18/h7-8,11-12,18H,3-4,13-14H2
InChIKeyYRUGVOKYEHSKHR-UHFFFAOYSA-N
XLogP2.61
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.18
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 10-(2-bromophenoxy)deca-2,5,8-triyn-1-ol?
The IUPAC name of 10-(2-bromophenoxy)deca-2,5,8-triyn-1-ol (CID 70449454) is 10-(2-bromophenoxy)deca-2,5,8-triyn-1-ol.
What is the SMILES notation for 10-(2-bromophenoxy)deca-2,5,8-triyn-1-ol?
The canonical SMILES for 10-(2-bromophenoxy)deca-2,5,8-triyn-1-ol is OCC#CCC#CCC#CCOc1ccccc1Br.
What is the InChIKey of 10-(2-bromophenoxy)deca-2,5,8-triyn-1-ol?
The InChIKey is YRUGVOKYEHSKHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrO2/c17-15-11-7-8-12-16(15)19-14-10-6-4-2-1-3-5-9-13-18/h7-8,11-12,18H,3-4,13-14H2.
What are the key properties of 10-(2-bromophenoxy)deca-2,5,8-triyn-1-ol?
10-(2-bromophenoxy)deca-2,5,8-triyn-1-ol has a molecular weight of 317.18 g/mol, XLogP of 2.61, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(2-bromophenoxy)deca-2,5,8-triyn-1-ol is sourced from PubChem (CID 70449454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).