ethyl (Z)-2-bromo-5-methylhex-2-enoate

C9H15BrO2 — CID 23089531

IUPACethyl (Z)-2-bromo-5-methylhex-2-enoate
SMILESCCOC(=O)/C(Br)=C/CC(C)C
InChIInChI=1S/C9H15BrO2/c1-4-12-9(11)8(10)6-5-7(2)3/h6-7H,4-5H2,1-3H3/b8-6-
InChIKeyFKMVNDNQTGKHFF-VURMDHGXSA-N
MW235.12 g/mol
LogP2.87
Rot. Bonds4

About ethyl (Z)-2-bromo-5-methylhex-2-enoate

ethyl (Z)-2-bromo-5-methylhex-2-enoate (PubChem CID 23089531) has the molecular formula C9H15BrO2 and a molecular weight of 235.12 g/mol. Its IUPAC name is ethyl (Z)-2-bromo-5-methylhex-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-bromo-5-methylhex-2-enoate
PubChem CID23089531
Molecular FormulaC9H15BrO2
Molecular Weight235.12 g/mol
Exact Mass234.03
IUPAC Nameethyl (Z)-2-bromo-5-methylhex-2-enoate
SMILESCCOC(=O)/C(Br)=C/CC(C)C
InChIInChI=1S/C9H15BrO2/c1-4-12-9(11)8(10)6-5-7(2)3/h6-7H,4-5H2,1-3H3/b8-6-
InChIKeyFKMVNDNQTGKHFF-VURMDHGXSA-N
XLogP2.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.12
LogP ≤ 52.87
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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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-bromo-5-methylhex-2-enoate?
The IUPAC name of ethyl (Z)-2-bromo-5-methylhex-2-enoate (CID 23089531) is ethyl (Z)-2-bromo-5-methylhex-2-enoate.
What is the SMILES notation for ethyl (Z)-2-bromo-5-methylhex-2-enoate?
The canonical SMILES for ethyl (Z)-2-bromo-5-methylhex-2-enoate is CCOC(=O)/C(Br)=C/CC(C)C.
What is the InChIKey of ethyl (Z)-2-bromo-5-methylhex-2-enoate?
The InChIKey is FKMVNDNQTGKHFF-VURMDHGXSA-N. The full InChI is InChI=1S/C9H15BrO2/c1-4-12-9(11)8(10)6-5-7(2)3/h6-7H,4-5H2,1-3H3/b8-6-.
What are the key properties of ethyl (Z)-2-bromo-5-methylhex-2-enoate?
ethyl (Z)-2-bromo-5-methylhex-2-enoate has a molecular weight of 235.12 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-bromo-5-methylhex-2-enoate is sourced from PubChem (CID 23089531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).