ethyl (2E)-2-[(5R)-5-(bromomethyl)oxolan-2-ylidene]butanoate

C11H17BrO3 — CID 101170368

IUPACethyl (2E)-2-[(5R)-5-(bromomethyl)oxolan-2-ylidene]butanoate
SMILESCCOC(=O)/C(CC)=C1\CC[C@H](CBr)O1
InChIInChI=1S/C11H17BrO3/c1-3-9(11(13)14-4-2)10-6-5-8(7-12)15-10/h8H,3-7H2,1-2H3/b10-9+/t8-/m1/s1
InChIKeyIUKIFAMYPGCKKV-KGSKPCQNSA-N
MW277.16 g/mol
LogP2.79
Rot. Bonds4

About ethyl (2E)-2-[(5R)-5-(bromomethyl)oxolan-2-ylidene]butanoate

ethyl (2E)-2-[(5R)-5-(bromomethyl)oxolan-2-ylidene]butanoate (PubChem CID 101170368) has the molecular formula C11H17BrO3 and a molecular weight of 277.16 g/mol. Its IUPAC name is ethyl (2E)-2-[(5R)-5-(bromomethyl)oxolan-2-ylidene]butanoate.

Molecular Properties

Compound Nameethyl (2E)-2-[(5R)-5-(bromomethyl)oxolan-2-ylidene]butanoate
PubChem CID101170368
Molecular FormulaC11H17BrO3
Molecular Weight277.16 g/mol
Exact Mass276.04
IUPAC Nameethyl (2E)-2-[(5R)-5-(bromomethyl)oxolan-2-ylidene]butanoate
SMILESCCOC(=O)/C(CC)=C1\CC[C@H](CBr)O1
InChIInChI=1S/C11H17BrO3/c1-3-9(11(13)14-4-2)10-6-5-8(7-12)15-10/h8H,3-7H2,1-2H3/b10-9+/t8-/m1/s1
InChIKeyIUKIFAMYPGCKKV-KGSKPCQNSA-N
XLogP2.79
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.16
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2E)-2-(oxolan-2-ylidene)butanoate
CID 11344407
ethyl (2E)-2-(3,3-dibromooxolan-2-ylidene)propanoate
CID 11515402
ethyl (2E)-2-(3-bromooxolan-2-ylidene)propanoate
CID 11593988
ethyl (2E)-2-(3-bromooxolan-2-ylidene)butanoate
CID 11673365
ethyl 2-bromo-2-[(3R,5R)-3-bromo-5-methyloxolan-2-ylidene]acetate
CID 91266710
ethyl (2Z)-2-[(5R)-5-ethenyloxolan-2-ylidene]butanoate
CID 177577176
Ethane;methyl 4-bromo-2-ethyl-5-methyl-2,5-dihydrofuran-3-carboxylate
CID 142490153
propan-2-yl (2E)-2-(5-methyloxolan-2-ylidene)propanoate
CID 10867290
methyl (2E)-2-(5-methyloxolan-2-ylidene)propanoate
CID 10899109
methyl (2Z)-2-(5-methyloxolan-2-ylidene)propanoate
CID 10953944
tert-butyl (2E)-2-(5-methyloxolan-2-ylidene)propanoate
CID 10987577
ethyl (2Z)-2-(5-ethenyloxolan-2-ylidene)butanoate
CID 11063706

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[(5R)-5-(bromomethyl)oxolan-2-ylidene]butanoate?
The IUPAC name of ethyl (2E)-2-[(5R)-5-(bromomethyl)oxolan-2-ylidene]butanoate (CID 101170368) is ethyl (2E)-2-[(5R)-5-(bromomethyl)oxolan-2-ylidene]butanoate.
What is the SMILES notation for ethyl (2E)-2-[(5R)-5-(bromomethyl)oxolan-2-ylidene]butanoate?
The canonical SMILES for ethyl (2E)-2-[(5R)-5-(bromomethyl)oxolan-2-ylidene]butanoate is CCOC(=O)/C(CC)=C1\CC[C@H](CBr)O1.
What is the InChIKey of ethyl (2E)-2-[(5R)-5-(bromomethyl)oxolan-2-ylidene]butanoate?
The InChIKey is IUKIFAMYPGCKKV-KGSKPCQNSA-N. The full InChI is InChI=1S/C11H17BrO3/c1-3-9(11(13)14-4-2)10-6-5-8(7-12)15-10/h8H,3-7H2,1-2H3/b10-9+/t8-/m1/s1.
What are the key properties of ethyl (2E)-2-[(5R)-5-(bromomethyl)oxolan-2-ylidene]butanoate?
ethyl (2E)-2-[(5R)-5-(bromomethyl)oxolan-2-ylidene]butanoate has a molecular weight of 277.16 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-[(5R)-5-(bromomethyl)oxolan-2-ylidene]butanoate is sourced from PubChem (CID 101170368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).