methyl (Z,4S)-2-bromo-4-methylhex-2-enoate

C8H13BrO2 — CID 10878704

IUPACmethyl (Z,4S)-2-bromo-4-methylhex-2-enoate
SMILESCC[C@H](C)/C=C(\Br)C(=O)OC
InChIInChI=1S/C8H13BrO2/c1-4-6(2)5-7(9)8(10)11-3/h5-6H,4H2,1-3H3/b7-5-/t6-/m0/s1
InChIKeyWORGQMCEDSRVPH-ZHURGCMGSA-N
MW221.09 g/mol
LogP2.48
Rot. Bonds3

About methyl (Z,4S)-2-bromo-4-methylhex-2-enoate

methyl (Z,4S)-2-bromo-4-methylhex-2-enoate (PubChem CID 10878704) has the molecular formula C8H13BrO2 and a molecular weight of 221.09 g/mol. Its IUPAC name is methyl (Z,4S)-2-bromo-4-methylhex-2-enoate.

Molecular Properties

Compound Namemethyl (Z,4S)-2-bromo-4-methylhex-2-enoate
PubChem CID10878704
Molecular FormulaC8H13BrO2
Molecular Weight221.09 g/mol
Exact Mass220.01
IUPAC Namemethyl (Z,4S)-2-bromo-4-methylhex-2-enoate
SMILESCC[C@H](C)/C=C(\Br)C(=O)OC
InChIInChI=1S/C8H13BrO2/c1-4-6(2)5-7(9)8(10)11-3/h5-6H,4H2,1-3H3/b7-5-/t6-/m0/s1
InChIKeyWORGQMCEDSRVPH-ZHURGCMGSA-N
XLogP2.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.09
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Methyl 5-methyl-2-hexenoate
CID 5702852
2-Hexenoic acid, 5-methyl-, methyl ester
CID 111609
methyl (E)-4-methylhex-2-enoate
CID 12119719
methyl (Z)-2-bromo-4-methylpent-2-enoate
CID 12867453
ethyl (E)-2-bromopent-2-enoate
CID 46211271
Methyl 4-methylhex-2-enoate
CID 71357927
methyl (Z)-2-bromopent-2-enoate
CID 134901650
(Z)-Ethyl 2-bromo-4-methylpent-2-enoate
CID 21575669
ethyl (Z)-2-bromo-5-methylhex-2-enoate
CID 23089531
Methyl 5-methylhex-2-enoate
CID 44119685
methyl (S,E)-4-methylhex-2-enoate
CID 11051762
ethyl (E)-4-bromo-4-methylpent-2-enoate
CID 12734617

Frequently Asked Questions

What is the IUPAC name of methyl (Z,4S)-2-bromo-4-methylhex-2-enoate?
The IUPAC name of methyl (Z,4S)-2-bromo-4-methylhex-2-enoate (CID 10878704) is methyl (Z,4S)-2-bromo-4-methylhex-2-enoate.
What is the SMILES notation for methyl (Z,4S)-2-bromo-4-methylhex-2-enoate?
The canonical SMILES for methyl (Z,4S)-2-bromo-4-methylhex-2-enoate is CC[C@H](C)/C=C(\Br)C(=O)OC.
What is the InChIKey of methyl (Z,4S)-2-bromo-4-methylhex-2-enoate?
The InChIKey is WORGQMCEDSRVPH-ZHURGCMGSA-N. The full InChI is InChI=1S/C8H13BrO2/c1-4-6(2)5-7(9)8(10)11-3/h5-6H,4H2,1-3H3/b7-5-/t6-/m0/s1.
What are the key properties of methyl (Z,4S)-2-bromo-4-methylhex-2-enoate?
methyl (Z,4S)-2-bromo-4-methylhex-2-enoate has a molecular weight of 221.09 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z,4S)-2-bromo-4-methylhex-2-enoate is sourced from PubChem (CID 10878704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).