methyl 5-[3-hydroxy-2-(2-methylperoxyethyl)-5-oxo-2H-furan-4-yl]pentanoate

C13H20O7 — CID 54710030

IUPACmethyl 5-[3-hydroxy-2-(2-methylperoxyethyl)-5-oxo-2H-furan-4-yl]pentanoate
SMILESCOOCCC1OC(=O)C(CCCCC(=O)OC)=C1O
InChIInChI=1S/C13H20O7/c1-17-11(14)6-4-3-5-9-12(15)10(20-13(9)16)7-8-19-18-2/h10,15H,3-8H2,1-2H3
InChIKeyHVCAUVWWSYPRFE-UHFFFAOYSA-N
MW288.30 g/mol
LogP1.43
Rot. Bonds9

About methyl 5-[3-hydroxy-2-(2-methylperoxyethyl)-5-oxo-2H-furan-4-yl]pentanoate

methyl 5-[3-hydroxy-2-(2-methylperoxyethyl)-5-oxo-2H-furan-4-yl]pentanoate (PubChem CID 54710030) has the molecular formula C13H20O7 and a molecular weight of 288.30 g/mol. Its IUPAC name is methyl 5-[3-hydroxy-2-(2-methylperoxyethyl)-5-oxo-2H-furan-4-yl]pentanoate.

Molecular Properties

Compound Namemethyl 5-[3-hydroxy-2-(2-methylperoxyethyl)-5-oxo-2H-furan-4-yl]pentanoate
PubChem CID54710030
Molecular FormulaC13H20O7
Molecular Weight288.30 g/mol
Exact Mass288.12
IUPAC Namemethyl 5-[3-hydroxy-2-(2-methylperoxyethyl)-5-oxo-2H-furan-4-yl]pentanoate
SMILESCOOCCC1OC(=O)C(CCCCC(=O)OC)=C1O
InChIInChI=1S/C13H20O7/c1-17-11(14)6-4-3-5-9-12(15)10(20-13(9)16)7-8-19-18-2/h10,15H,3-8H2,1-2H3
InChIKeyHVCAUVWWSYPRFE-UHFFFAOYSA-N
XLogP1.43
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

CID 54680660
CID 54680660
CID 54676825
CID 54676825
CID 54725318
CID 54725318
CID 54678922
CID 54678922
CID 54685915
CID 54685915
CID 54676866
CID 54676866
CID 70240311
CID 70240311
CID 54690140
CID 54690140
CID 54675971
CID 54675971
CID 54704296
CID 54704296
CID 54720211
CID 54720211
CID 9994961
CID 9994961

Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-hydroxy-2-(2-methylperoxyethyl)-5-oxo-2H-furan-4-yl]pentanoate?
The IUPAC name of methyl 5-[3-hydroxy-2-(2-methylperoxyethyl)-5-oxo-2H-furan-4-yl]pentanoate (CID 54710030) is methyl 5-[3-hydroxy-2-(2-methylperoxyethyl)-5-oxo-2H-furan-4-yl]pentanoate.
What is the SMILES notation for methyl 5-[3-hydroxy-2-(2-methylperoxyethyl)-5-oxo-2H-furan-4-yl]pentanoate?
The canonical SMILES for methyl 5-[3-hydroxy-2-(2-methylperoxyethyl)-5-oxo-2H-furan-4-yl]pentanoate is COOCCC1OC(=O)C(CCCCC(=O)OC)=C1O.
What is the InChIKey of methyl 5-[3-hydroxy-2-(2-methylperoxyethyl)-5-oxo-2H-furan-4-yl]pentanoate?
The InChIKey is HVCAUVWWSYPRFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O7/c1-17-11(14)6-4-3-5-9-12(15)10(20-13(9)16)7-8-19-18-2/h10,15H,3-8H2,1-2H3.
What are the key properties of methyl 5-[3-hydroxy-2-(2-methylperoxyethyl)-5-oxo-2H-furan-4-yl]pentanoate?
methyl 5-[3-hydroxy-2-(2-methylperoxyethyl)-5-oxo-2H-furan-4-yl]pentanoate has a molecular weight of 288.30 g/mol, XLogP of 1.43, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[3-hydroxy-2-(2-methylperoxyethyl)-5-oxo-2H-furan-4-yl]pentanoate is sourced from PubChem (CID 54710030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).