ethyl 3-bromo-2-(methoxymethoxymethyl)prop-2-enoate

C8H13BrO4 — CID 123837396

IUPACethyl 3-bromo-2-(methoxymethoxymethyl)prop-2-enoate
SMILESCCOC(=O)C(=CBr)COCOC
InChIInChI=1S/C8H13BrO4/c1-3-13-8(10)7(4-9)5-12-6-11-2/h4H,3,5-6H2,1-2H3
InChIKeyQDMSIKUIUDKYNI-UHFFFAOYSA-N
MW253.09 g/mol
LogP1.45
Rot. Bonds6

About ethyl 3-bromo-2-(methoxymethoxymethyl)prop-2-enoate

ethyl 3-bromo-2-(methoxymethoxymethyl)prop-2-enoate (PubChem CID 123837396) has the molecular formula C8H13BrO4 and a molecular weight of 253.09 g/mol. Its IUPAC name is ethyl 3-bromo-2-(methoxymethoxymethyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-bromo-2-(methoxymethoxymethyl)prop-2-enoate
PubChem CID123837396
Molecular FormulaC8H13BrO4
Molecular Weight253.09 g/mol
Exact Mass252.00
IUPAC Nameethyl 3-bromo-2-(methoxymethoxymethyl)prop-2-enoate
SMILESCCOC(=O)C(=CBr)COCOC
InChIInChI=1S/C8H13BrO4/c1-3-13-8(10)7(4-9)5-12-6-11-2/h4H,3,5-6H2,1-2H3
InChIKeyQDMSIKUIUDKYNI-UHFFFAOYSA-N
XLogP1.45
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.09
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(methoxymethoxymethyl)prop-2-enoate
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ethyl (Z)-6-(methoxymethoxy)-2,3-bis(trimethylstannyl)hex-2-enoate
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CID 159370772
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CID 20770134

Frequently Asked Questions

What is the IUPAC name of ethyl 3-bromo-2-(methoxymethoxymethyl)prop-2-enoate?
The IUPAC name of ethyl 3-bromo-2-(methoxymethoxymethyl)prop-2-enoate (CID 123837396) is ethyl 3-bromo-2-(methoxymethoxymethyl)prop-2-enoate.
What is the SMILES notation for ethyl 3-bromo-2-(methoxymethoxymethyl)prop-2-enoate?
The canonical SMILES for ethyl 3-bromo-2-(methoxymethoxymethyl)prop-2-enoate is CCOC(=O)C(=CBr)COCOC.
What is the InChIKey of ethyl 3-bromo-2-(methoxymethoxymethyl)prop-2-enoate?
The InChIKey is QDMSIKUIUDKYNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13BrO4/c1-3-13-8(10)7(4-9)5-12-6-11-2/h4H,3,5-6H2,1-2H3.
What are the key properties of ethyl 3-bromo-2-(methoxymethoxymethyl)prop-2-enoate?
ethyl 3-bromo-2-(methoxymethoxymethyl)prop-2-enoate has a molecular weight of 253.09 g/mol, XLogP of 1.45, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-bromo-2-(methoxymethoxymethyl)prop-2-enoate is sourced from PubChem (CID 123837396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).