1-bromodocos-2-yne

C22H41Br — CID 172558886

IUPAC1-bromodocos-2-yne
SMILESCCCCCCCCCCCCCCCCCCCC#CCBr
InChIInChI=1S/C22H41Br/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23/h2-19,22H2,1H3
InChIKeyBCGRJCMKZOKQPW-UHFFFAOYSA-N
MW385.47 g/mol
LogP8.43
Rot. Bonds17

About 1-bromodocos-2-yne

1-bromodocos-2-yne (PubChem CID 172558886) has the molecular formula C22H41Br and a molecular weight of 385.47 g/mol. Its IUPAC name is 1-bromodocos-2-yne.

Molecular Properties

Compound Name1-bromodocos-2-yne
PubChem CID172558886
Molecular FormulaC22H41Br
Molecular Weight385.47 g/mol
Exact Mass384.24
IUPAC Name1-bromodocos-2-yne
SMILESCCCCCCCCCCCCCCCCCCCC#CCBr
InChIInChI=1S/C22H41Br/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23/h2-19,22H2,1H3
InChIKeyBCGRJCMKZOKQPW-UHFFFAOYSA-N
XLogP8.43
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds17
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.47
LogP ≤ 58.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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

henicos-8-yne
CID 22224321
1,16-dibromohexadeca-2,14-diyne
CID 15012299
1-bromoundec-4-yne
CID 86210220
1-bromodec-4-yne
CID 22621683
nonacos-4-yne
CID 22223961
pentacos-4-yne
CID 22223888
hexadeca-3,9-diyne
CID 54568863
hexacos-3-yne
CID 22223851
icosa-5,8,11-triyne
CID 139696043
carbonic acid;tetradec-7-yne
CID 90353944
octadec-5-yn-1-amine
CID 87547791
heptadeca-4,7,10-triyne
CID 171715223

Frequently Asked Questions

What is the IUPAC name of 1-bromodocos-2-yne?
The IUPAC name of 1-bromodocos-2-yne (CID 172558886) is 1-bromodocos-2-yne.
What is the SMILES notation for 1-bromodocos-2-yne?
The canonical SMILES for 1-bromodocos-2-yne is CCCCCCCCCCCCCCCCCCCC#CCBr.
What is the InChIKey of 1-bromodocos-2-yne?
The InChIKey is BCGRJCMKZOKQPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41Br/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23/h2-19,22H2,1H3.
What are the key properties of 1-bromodocos-2-yne?
1-bromodocos-2-yne has a molecular weight of 385.47 g/mol, XLogP of 8.43, 17 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromodocos-2-yne is sourced from PubChem (CID 172558886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).