pent-4-enyl 2-[(2-bromo-2-methylpropanoyl)oxymethyl]-3-methoxy-2-methylpropanoate

C15H25BrO5 — CID 146636468

IUPACpent-4-enyl 2-[(2-bromo-2-methylpropanoyl)oxymethyl]-3-methoxy-2-methylpropanoate
SMILESC=CCCCOC(=O)C(C)(COC)COC(=O)C(C)(C)Br
InChIInChI=1S/C15H25BrO5/c1-6-7-8-9-20-13(18)15(4,10-19-5)11-21-12(17)14(2,3)16/h6H,1,7-11H2,2-5H3
InChIKeyVKZOFTYTXDSPDI-UHFFFAOYSA-N
MW365.26 g/mol
LogP2.87
Rot. Bonds10

About pent-4-enyl 2-[(2-bromo-2-methylpropanoyl)oxymethyl]-3-methoxy-2-methylpropanoate

pent-4-enyl 2-[(2-bromo-2-methylpropanoyl)oxymethyl]-3-methoxy-2-methylpropanoate (PubChem CID 146636468) has the molecular formula C15H25BrO5 and a molecular weight of 365.26 g/mol. Its IUPAC name is pent-4-enyl 2-[(2-bromo-2-methylpropanoyl)oxymethyl]-3-methoxy-2-methylpropanoate.

Molecular Properties

Compound Namepent-4-enyl 2-[(2-bromo-2-methylpropanoyl)oxymethyl]-3-methoxy-2-methylpropanoate
PubChem CID146636468
Molecular FormulaC15H25BrO5
Molecular Weight365.26 g/mol
Exact Mass364.09
IUPAC Namepent-4-enyl 2-[(2-bromo-2-methylpropanoyl)oxymethyl]-3-methoxy-2-methylpropanoate
SMILESC=CCCCOC(=O)C(C)(COC)COC(=O)C(C)(C)Br
InChIInChI=1S/C15H25BrO5/c1-6-7-8-9-20-13(18)15(4,10-19-5)11-21-12(17)14(2,3)16/h6H,1,7-11H2,2-5H3
InChIKeyVKZOFTYTXDSPDI-UHFFFAOYSA-N
XLogP2.87
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.26
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of pent-4-enyl 2-[(2-bromo-2-methylpropanoyl)oxymethyl]-3-methoxy-2-methylpropanoate?
The IUPAC name of pent-4-enyl 2-[(2-bromo-2-methylpropanoyl)oxymethyl]-3-methoxy-2-methylpropanoate (CID 146636468) is pent-4-enyl 2-[(2-bromo-2-methylpropanoyl)oxymethyl]-3-methoxy-2-methylpropanoate.
What is the SMILES notation for pent-4-enyl 2-[(2-bromo-2-methylpropanoyl)oxymethyl]-3-methoxy-2-methylpropanoate?
The canonical SMILES for pent-4-enyl 2-[(2-bromo-2-methylpropanoyl)oxymethyl]-3-methoxy-2-methylpropanoate is C=CCCCOC(=O)C(C)(COC)COC(=O)C(C)(C)Br.
What is the InChIKey of pent-4-enyl 2-[(2-bromo-2-methylpropanoyl)oxymethyl]-3-methoxy-2-methylpropanoate?
The InChIKey is VKZOFTYTXDSPDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25BrO5/c1-6-7-8-9-20-13(18)15(4,10-19-5)11-21-12(17)14(2,3)16/h6H,1,7-11H2,2-5H3.
What are the key properties of pent-4-enyl 2-[(2-bromo-2-methylpropanoyl)oxymethyl]-3-methoxy-2-methylpropanoate?
pent-4-enyl 2-[(2-bromo-2-methylpropanoyl)oxymethyl]-3-methoxy-2-methylpropanoate has a molecular weight of 365.26 g/mol, XLogP of 2.87, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pent-4-enyl 2-[(2-bromo-2-methylpropanoyl)oxymethyl]-3-methoxy-2-methylpropanoate is sourced from PubChem (CID 146636468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).