ethyl (E)-5-(2-bromoacetyl)oxypent-2-enoate

C9H13BrO4 — CID 11140014

IUPACethyl (E)-5-(2-bromoacetyl)oxypent-2-enoate
SMILESCCOC(=O)/C=C/CCOC(=O)CBr
InChIInChI=1S/C9H13BrO4/c1-2-13-8(11)5-3-4-6-14-9(12)7-10/h3,5H,2,4,6-7H2,1H3/b5-3+
InChIKeyDJZXVMGVAKOMOS-HWKANZROSA-N
MW265.10 g/mol
LogP1.43
Rot. Bonds6

About ethyl (E)-5-(2-bromoacetyl)oxypent-2-enoate

ethyl (E)-5-(2-bromoacetyl)oxypent-2-enoate (PubChem CID 11140014) has the molecular formula C9H13BrO4 and a molecular weight of 265.10 g/mol. Its IUPAC name is ethyl (E)-5-(2-bromoacetyl)oxypent-2-enoate.

Molecular Properties

Compound Nameethyl (E)-5-(2-bromoacetyl)oxypent-2-enoate
PubChem CID11140014
Molecular FormulaC9H13BrO4
Molecular Weight265.10 g/mol
Exact Mass264.00
IUPAC Nameethyl (E)-5-(2-bromoacetyl)oxypent-2-enoate
SMILESCCOC(=O)/C=C/CCOC(=O)CBr
InChIInChI=1S/C9H13BrO4/c1-2-13-8(11)5-3-4-6-14-9(12)7-10/h3,5H,2,4,6-7H2,1H3/b5-3+
InChIKeyDJZXVMGVAKOMOS-HWKANZROSA-N
XLogP1.43
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.10
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-Hexenyl-2-butenoate, (2E,3Z)-
CID 16220110
2-Pentenedioic acid, 1,5-diethyl ester
CID 637576
Methyl (2E)-5-bromopent-2-enoate
CID 5773758
1,5-Diethyl pent-2-enedioate
CID 74898
Ethyl (2E)-6-bromohex-2-enoate
CID 9991050
Ethyl (E)-7-bromohept-2-enoate
CID 10243149
Ethyl (E)-7-bromohept-2-enoate
CID 10243149
(E)-methyl 4-bromopent-2-enoate
CID 12882384
2-Butenoic acid, (3E)-3-hexen-1-yl ester, (2E)-
CID 6436990
Fumaric acid, butyl cis-hex-3-enyl ester
CID 91697852
Ethyl (e)-5-bromo-4-oxo-2-pentenoate
CID 11593763
Ethyl (e)-5-bromo-4-oxo-2-pentenoate
CID 11593763

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-5-(2-bromoacetyl)oxypent-2-enoate?
The IUPAC name of ethyl (E)-5-(2-bromoacetyl)oxypent-2-enoate (CID 11140014) is ethyl (E)-5-(2-bromoacetyl)oxypent-2-enoate.
What is the SMILES notation for ethyl (E)-5-(2-bromoacetyl)oxypent-2-enoate?
The canonical SMILES for ethyl (E)-5-(2-bromoacetyl)oxypent-2-enoate is CCOC(=O)/C=C/CCOC(=O)CBr.
What is the InChIKey of ethyl (E)-5-(2-bromoacetyl)oxypent-2-enoate?
The InChIKey is DJZXVMGVAKOMOS-HWKANZROSA-N. The full InChI is InChI=1S/C9H13BrO4/c1-2-13-8(11)5-3-4-6-14-9(12)7-10/h3,5H,2,4,6-7H2,1H3/b5-3+.
What are the key properties of ethyl (E)-5-(2-bromoacetyl)oxypent-2-enoate?
ethyl (E)-5-(2-bromoacetyl)oxypent-2-enoate has a molecular weight of 265.10 g/mol, XLogP of 1.43, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-5-(2-bromoacetyl)oxypent-2-enoate is sourced from PubChem (CID 11140014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).