11-bromohenicosa-1,20-diene

C21H39Br — CID 102253799

IUPAC11-bromohenicosa-1,20-diene
SMILESC=CCCCCCCCCC(Br)CCCCCCCCC=C
InChIInChI=1S/C21H39Br/c1-3-5-7-9-11-13-15-17-19-21(22)20-18-16-14-12-10-8-6-4-2/h3-4,21H,1-2,5-20H2
InChIKeyNVRJGQDSYBXNTC-UHFFFAOYSA-N
MW371.45 g/mol
LogP8.36
Rot. Bonds18

About 11-bromohenicosa-1,20-diene

11-bromohenicosa-1,20-diene (PubChem CID 102253799) has the molecular formula C21H39Br and a molecular weight of 371.45 g/mol. Its IUPAC name is 11-bromohenicosa-1,20-diene.

Molecular Properties

Compound Name11-bromohenicosa-1,20-diene
PubChem CID102253799
Molecular FormulaC21H39Br
Molecular Weight371.45 g/mol
Exact Mass370.22
IUPAC Name11-bromohenicosa-1,20-diene
SMILESC=CCCCCCCCCC(Br)CCCCCCCCC=C
InChIInChI=1S/C21H39Br/c1-3-5-7-9-11-13-15-17-19-21(22)20-18-16-14-12-10-8-6-4-2/h3-4,21H,1-2,5-20H2
InChIKeyNVRJGQDSYBXNTC-UHFFFAOYSA-N
XLogP8.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds18
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.45
LogP ≤ 58.36
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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CID 125475999
2-dec-9-enylpropane-1,3-diol
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12-propan-2-yltricosa-1,22-diene
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Frequently Asked Questions

What is the IUPAC name of 11-bromohenicosa-1,20-diene?
The IUPAC name of 11-bromohenicosa-1,20-diene (CID 102253799) is 11-bromohenicosa-1,20-diene.
What is the SMILES notation for 11-bromohenicosa-1,20-diene?
The canonical SMILES for 11-bromohenicosa-1,20-diene is C=CCCCCCCCCC(Br)CCCCCCCCC=C.
What is the InChIKey of 11-bromohenicosa-1,20-diene?
The InChIKey is NVRJGQDSYBXNTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39Br/c1-3-5-7-9-11-13-15-17-19-21(22)20-18-16-14-12-10-8-6-4-2/h3-4,21H,1-2,5-20H2.
What are the key properties of 11-bromohenicosa-1,20-diene?
11-bromohenicosa-1,20-diene has a molecular weight of 371.45 g/mol, XLogP of 8.36, 18 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 11-bromohenicosa-1,20-diene is sourced from PubChem (CID 102253799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).