(E)-1-bromo-5-methylicos-4-ene

C21H41Br — CID 172556960

IUPAC(E)-1-bromo-5-methylicos-4-ene
SMILESCCCCCCCCCCCCCCC/C(C)=C/CCCBr
InChIInChI=1S/C21H41Br/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21(2)19-16-17-20-22/h19H,3-18,20H2,1-2H3/b21-19+
InChIKeyFBIIQXYOXQMVEF-XUTLUUPISA-N
MW373.46 g/mol
LogP8.59
Rot. Bonds17

About (E)-1-bromo-5-methylicos-4-ene

(E)-1-bromo-5-methylicos-4-ene (PubChem CID 172556960) has the molecular formula C21H41Br and a molecular weight of 373.46 g/mol. Its IUPAC name is (E)-1-bromo-5-methylicos-4-ene.

Molecular Properties

Compound Name(E)-1-bromo-5-methylicos-4-ene
PubChem CID172556960
Molecular FormulaC21H41Br
Molecular Weight373.46 g/mol
Exact Mass372.24
IUPAC Name(E)-1-bromo-5-methylicos-4-ene
SMILESCCCCCCCCCCCCCCC/C(C)=C/CCCBr
InChIInChI=1S/C21H41Br/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21(2)19-16-17-20-22/h19H,3-18,20H2,1-2H3/b21-19+
InChIKeyFBIIQXYOXQMVEF-XUTLUUPISA-N
XLogP8.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds17
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.46
LogP ≤ 58.59
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

6-methyldocos-6-ene
CID 629460
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CID 14783585
7-methylhenicos-7-ene
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(E)-10-methylnonadec-9-ene
CID 5364653
7-methyloctadec-7-ene
CID 123477460
(E)-6-methylpentadec-5-ene;(E)-6-methylpentadec-6-ene
CID 54602757
4-methylhexadec-4-ene
CID 174447790
4-methylheptadec-3-ene
CID 59169426
3-methyldec-3-en-1-ol
CID 78409313
(E)-3-methyldec-3-en-1-ol
CID 6428571
4-methylnon-3-en-1-amine
CID 79593569
3,7,11-trimethylhexadeca-2,6,10-triene
CID 54031242

Frequently Asked Questions

What is the IUPAC name of (E)-1-bromo-5-methylicos-4-ene?
The IUPAC name of (E)-1-bromo-5-methylicos-4-ene (CID 172556960) is (E)-1-bromo-5-methylicos-4-ene.
What is the SMILES notation for (E)-1-bromo-5-methylicos-4-ene?
The canonical SMILES for (E)-1-bromo-5-methylicos-4-ene is CCCCCCCCCCCCCCC/C(C)=C/CCCBr.
What is the InChIKey of (E)-1-bromo-5-methylicos-4-ene?
The InChIKey is FBIIQXYOXQMVEF-XUTLUUPISA-N. The full InChI is InChI=1S/C21H41Br/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21(2)19-16-17-20-22/h19H,3-18,20H2,1-2H3/b21-19+.
What are the key properties of (E)-1-bromo-5-methylicos-4-ene?
(E)-1-bromo-5-methylicos-4-ene has a molecular weight of 373.46 g/mol, XLogP of 8.59, 17 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-bromo-5-methylicos-4-ene is sourced from PubChem (CID 172556960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).