methyl (Z)-7-bromohept-5-enoate

C8H13BrO2 — CID 11253002

IUPACmethyl (Z)-7-bromohept-5-enoate
SMILESCOC(=O)CCC/C=C\CBr
InChIInChI=1S/C8H13BrO2/c1-11-8(10)6-4-2-3-5-7-9/h3,5H,2,4,6-7H2,1H3/b5-3-
InChIKeyOEWJGOMAYLEAKO-HYXAFXHYSA-N
MW221.09 g/mol
LogP2.28
Rot. Bonds5

About methyl (Z)-7-bromohept-5-enoate

methyl (Z)-7-bromohept-5-enoate (PubChem CID 11253002) has the molecular formula C8H13BrO2 and a molecular weight of 221.09 g/mol. Its IUPAC name is methyl (Z)-7-bromohept-5-enoate.

Molecular Properties

Compound Namemethyl (Z)-7-bromohept-5-enoate
PubChem CID11253002
Molecular FormulaC8H13BrO2
Molecular Weight221.09 g/mol
Exact Mass220.01
IUPAC Namemethyl (Z)-7-bromohept-5-enoate
SMILESCOC(=O)CCC/C=C\CBr
InChIInChI=1S/C8H13BrO2/c1-11-8(10)6-4-2-3-5-7-9/h3,5H,2,4,6-7H2,1H3/b5-3-
InChIKeyOEWJGOMAYLEAKO-HYXAFXHYSA-N
XLogP2.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.09
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

Methyl 5-octenoate, (5Z)-
CID 6914062
Methyl (z,z)-5,8-tetradecadienoate
CID 12813433
Methyl 5-nonenoate
CID 554072
methyl (E)-oct-5-enoate
CID 6329618
5-Heptenoic acid, methyl ester, (E)-
CID 5366847
Methyl (z)-5-heptenoate
CID 6914059
methyl (Z)-undec-5-enoate
CID 11469683
Methyl dec-5-enoate
CID 14211726
5-Decenoic acid, methyl ester, (Z)-
CID 14211727
Methyl 18-bromo-9E,17E-octadecadien-5,7,15-triynoate
CID 23427691
Methyl tetradeca-5,8-dienoate
CID 71353119
methyl (E)-undec-5-enoate
CID 12813430

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-7-bromohept-5-enoate?
The IUPAC name of methyl (Z)-7-bromohept-5-enoate (CID 11253002) is methyl (Z)-7-bromohept-5-enoate.
What is the SMILES notation for methyl (Z)-7-bromohept-5-enoate?
The canonical SMILES for methyl (Z)-7-bromohept-5-enoate is COC(=O)CCC/C=C\CBr.
What is the InChIKey of methyl (Z)-7-bromohept-5-enoate?
The InChIKey is OEWJGOMAYLEAKO-HYXAFXHYSA-N. The full InChI is InChI=1S/C8H13BrO2/c1-11-8(10)6-4-2-3-5-7-9/h3,5H,2,4,6-7H2,1H3/b5-3-.
What are the key properties of methyl (Z)-7-bromohept-5-enoate?
methyl (Z)-7-bromohept-5-enoate has a molecular weight of 221.09 g/mol, XLogP of 2.28, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-7-bromohept-5-enoate is sourced from PubChem (CID 11253002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).