methyl 6-bromohex-3-enoate

C7H11BrO2 — CID 54416291

IUPACmethyl 6-bromohex-3-enoate
SMILESCOC(=O)CC=CCCBr
InChIInChI=1S/C7H11BrO2/c1-10-7(9)5-3-2-4-6-8/h2-3H,4-6H2,1H3
InChIKeyVXRBYWOPZSDWRI-UHFFFAOYSA-N
MW207.07 g/mol
LogP1.89
Rot. Bonds4

About methyl 6-bromohex-3-enoate

methyl 6-bromohex-3-enoate (PubChem CID 54416291) has the molecular formula C7H11BrO2 and a molecular weight of 207.07 g/mol. Its IUPAC name is methyl 6-bromohex-3-enoate.

Molecular Properties

Compound Namemethyl 6-bromohex-3-enoate
PubChem CID54416291
Molecular FormulaC7H11BrO2
Molecular Weight207.07 g/mol
Exact Mass205.99
IUPAC Namemethyl 6-bromohex-3-enoate
SMILESCOC(=O)CC=CCCBr
InChIInChI=1S/C7H11BrO2/c1-10-7(9)5-3-2-4-6-8/h2-3H,4-6H2,1H3
InChIKeyVXRBYWOPZSDWRI-UHFFFAOYSA-N
XLogP1.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.07
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl (3E,7E)-undeca-3,7-dienoate
CID 102118339
dimethyl (E)-non-3-enedioate
CID 14690983
methyl (Z)-7-methoxyhept-3-enoate
CID 117267279
methyl (3E,6E)-deca-3,6-dienoate
CID 18319379
dimethyl (E)-hexacos-3-enedioate
CID 118195406
methyl (E)-6-oxohept-3-enoate
CID 58421988
methyl tridec-3-enoate
CID 72597559
methyl 6-acetyloxyhex-3-enoate
CID 76641909
methyl (Z)-hexadec-3-enoate
CID 91746830
dimethyl (7E)-7-ethylideneoct-3-enedioate
CID 157457426
methyl (3E,6E)-octadeca-3,6-dienoate
CID 14122947
methyl (3Z,6Z,9Z)-dodeca-3,6,9-trienoate
CID 121274529

Frequently Asked Questions

What is the IUPAC name of methyl 6-bromohex-3-enoate?
The IUPAC name of methyl 6-bromohex-3-enoate (CID 54416291) is methyl 6-bromohex-3-enoate.
What is the SMILES notation for methyl 6-bromohex-3-enoate?
The canonical SMILES for methyl 6-bromohex-3-enoate is COC(=O)CC=CCCBr.
What is the InChIKey of methyl 6-bromohex-3-enoate?
The InChIKey is VXRBYWOPZSDWRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11BrO2/c1-10-7(9)5-3-2-4-6-8/h2-3H,4-6H2,1H3.
What are the key properties of methyl 6-bromohex-3-enoate?
methyl 6-bromohex-3-enoate has a molecular weight of 207.07 g/mol, XLogP of 1.89, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-bromohex-3-enoate is sourced from PubChem (CID 54416291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).