10-bromo-1-(10-bromodec-3-ynoxy)dec-3-yne

C20H32Br2O — CID 87730906

IUPAC10-bromo-1-(10-bromodec-3-ynoxy)dec-3-yne
SMILESBrCCCCCCC#CCCOCCC#CCCCCCCBr
InChIInChI=1S/C20H32Br2O/c21-17-13-9-5-1-3-7-11-15-19-23-20-16-12-8-4-2-6-10-14-18-22/h1-6,9-10,13-20H2
InChIKeyYGJLTZALTDJAKK-UHFFFAOYSA-N
MW448.28 g/mol
LogP6.48
Rot. Bonds14

About 10-bromo-1-(10-bromodec-3-ynoxy)dec-3-yne

10-bromo-1-(10-bromodec-3-ynoxy)dec-3-yne (PubChem CID 87730906) has the molecular formula C20H32Br2O and a molecular weight of 448.28 g/mol. Its IUPAC name is 10-bromo-1-(10-bromodec-3-ynoxy)dec-3-yne.

Molecular Properties

Compound Name10-bromo-1-(10-bromodec-3-ynoxy)dec-3-yne
PubChem CID87730906
Molecular FormulaC20H32Br2O
Molecular Weight448.28 g/mol
Exact Mass446.08
IUPAC Name10-bromo-1-(10-bromodec-3-ynoxy)dec-3-yne
SMILESBrCCCCCCC#CCCOCCC#CCCCCCCBr
InChIInChI=1S/C20H32Br2O/c21-17-13-9-5-1-3-7-11-15-19-23-20-16-12-8-4-2-6-10-14-18-22/h1-6,9-10,13-20H2
InChIKeyYGJLTZALTDJAKK-UHFFFAOYSA-N
XLogP6.48
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.28
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,8-bis(4-bromobutoxy)octane
CID 139648501
1,5-bis(4-bromobutoxy)pentane
CID 139648570
non-3-ynyl 8-bromooctanoate
CID 164551867
1-oct-3-ynoxynonane
CID 175464713
1-bromoundec-4-yne
CID 86210220
1,16-dibromohexadeca-2,14-diyne
CID 15012299
1-bromododeca-5,7-diyne
CID 125480543
1,40-dibromotetracontane
CID 11614635
1-bromodec-4-yne
CID 22621683
1-(6-bromohexoxy)decane
CID 163381140
1-bromo-8-butoxyoctane
CID 88564770
1-bromo-7-heptoxyheptane
CID 59707760

Frequently Asked Questions

What is the IUPAC name of 10-bromo-1-(10-bromodec-3-ynoxy)dec-3-yne?
The IUPAC name of 10-bromo-1-(10-bromodec-3-ynoxy)dec-3-yne (CID 87730906) is 10-bromo-1-(10-bromodec-3-ynoxy)dec-3-yne.
What is the SMILES notation for 10-bromo-1-(10-bromodec-3-ynoxy)dec-3-yne?
The canonical SMILES for 10-bromo-1-(10-bromodec-3-ynoxy)dec-3-yne is BrCCCCCCC#CCCOCCC#CCCCCCCBr.
What is the InChIKey of 10-bromo-1-(10-bromodec-3-ynoxy)dec-3-yne?
The InChIKey is YGJLTZALTDJAKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32Br2O/c21-17-13-9-5-1-3-7-11-15-19-23-20-16-12-8-4-2-6-10-14-18-22/h1-6,9-10,13-20H2.
What are the key properties of 10-bromo-1-(10-bromodec-3-ynoxy)dec-3-yne?
10-bromo-1-(10-bromodec-3-ynoxy)dec-3-yne has a molecular weight of 448.28 g/mol, XLogP of 6.48, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 10-bromo-1-(10-bromodec-3-ynoxy)dec-3-yne is sourced from PubChem (CID 87730906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).