[(E)-1,2,4-tribromo-3-methylpent-3-en-2-yl] formate

C7H9Br3O2 — CID 142103804

IUPAC[(E)-1,2,4-tribromo-3-methylpent-3-en-2-yl] formate
SMILESC/C(Br)=C(/C)C(Br)(CBr)OC=O
InChIInChI=1S/C7H9Br3O2/c1-5(6(2)9)7(10,3-8)12-4-11/h4H,3H2,1-2H3/b6-5+
InChIKeyXMXSVMALRJKQTJ-AATRIKPKSA-N
MW364.86 g/mol
LogP3.33
Rot. Bonds4

About [(E)-1,2,4-tribromo-3-methylpent-3-en-2-yl] formate

[(E)-1,2,4-tribromo-3-methylpent-3-en-2-yl] formate (PubChem CID 142103804) has the molecular formula C7H9Br3O2 and a molecular weight of 364.86 g/mol. Its IUPAC name is [(E)-1,2,4-tribromo-3-methylpent-3-en-2-yl] formate.

Molecular Properties

Compound Name[(E)-1,2,4-tribromo-3-methylpent-3-en-2-yl] formate
PubChem CID142103804
Molecular FormulaC7H9Br3O2
Molecular Weight364.86 g/mol
Exact Mass361.82
IUPAC Name[(E)-1,2,4-tribromo-3-methylpent-3-en-2-yl] formate
SMILESC/C(Br)=C(/C)C(Br)(CBr)OC=O
InChIInChI=1S/C7H9Br3O2/c1-5(6(2)9)7(10,3-8)12-4-11/h4H,3H2,1-2H3/b6-5+
InChIKeyXMXSVMALRJKQTJ-AATRIKPKSA-N
XLogP3.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.86
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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[(Z)-3-bromobut-2-enyl] formate
CID 173084434
benzene;tert-butyl formate;hydrobromide;dihydrofluoride
CID 175237479
tert-butyl formate;1,2-dimethoxyethane
CID 174865662
methyl 3-formyloxy-3-methylbutanoate
CID 22368434
1,1,2-tribromoethyl 2-methylprop-2-enoate
CID 87486491
tert-butyl formate;methyl 3-(methylamino)propanoate
CID 178136368
tert-butyl formate;methanamine;4-methoxybutan-2-one
CID 163253755
tert-butyl formate;cyclononane
CID 174460222
2-bromoethyl formate;ethane
CID 143917074

Frequently Asked Questions

What is the IUPAC name of [(E)-1,2,4-tribromo-3-methylpent-3-en-2-yl] formate?
The IUPAC name of [(E)-1,2,4-tribromo-3-methylpent-3-en-2-yl] formate (CID 142103804) is [(E)-1,2,4-tribromo-3-methylpent-3-en-2-yl] formate.
What is the SMILES notation for [(E)-1,2,4-tribromo-3-methylpent-3-en-2-yl] formate?
The canonical SMILES for [(E)-1,2,4-tribromo-3-methylpent-3-en-2-yl] formate is C/C(Br)=C(/C)C(Br)(CBr)OC=O.
What is the InChIKey of [(E)-1,2,4-tribromo-3-methylpent-3-en-2-yl] formate?
The InChIKey is XMXSVMALRJKQTJ-AATRIKPKSA-N. The full InChI is InChI=1S/C7H9Br3O2/c1-5(6(2)9)7(10,3-8)12-4-11/h4H,3H2,1-2H3/b6-5+.
What are the key properties of [(E)-1,2,4-tribromo-3-methylpent-3-en-2-yl] formate?
[(E)-1,2,4-tribromo-3-methylpent-3-en-2-yl] formate has a molecular weight of 364.86 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1,2,4-tribromo-3-methylpent-3-en-2-yl] formate is sourced from PubChem (CID 142103804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).