methyl 3-acetyloxy-4,5-dihydroxy-2-methylidenepentanoate

C9H14O6 — CID 52945992

IUPACmethyl 3-acetyloxy-4,5-dihydroxy-2-methylidenepentanoate
SMILESC=C(C(=O)OC)C(OC(C)=O)C(O)CO
InChIInChI=1S/C9H14O6/c1-5(9(13)14-3)8(7(12)4-10)15-6(2)11/h7-8,10,12H,1,4H2,2-3H3
InChIKeyBLWDPAUWLJMEKD-UHFFFAOYSA-N
MW218.20 g/mol
LogP-1.00
Rot. Bonds5

About methyl 3-acetyloxy-4,5-dihydroxy-2-methylidenepentanoate

methyl 3-acetyloxy-4,5-dihydroxy-2-methylidenepentanoate (PubChem CID 52945992) has the molecular formula C9H14O6 and a molecular weight of 218.20 g/mol. Its IUPAC name is methyl 3-acetyloxy-4,5-dihydroxy-2-methylidenepentanoate.

Molecular Properties

Compound Namemethyl 3-acetyloxy-4,5-dihydroxy-2-methylidenepentanoate
PubChem CID52945992
Molecular FormulaC9H14O6
Molecular Weight218.20 g/mol
Exact Mass218.08
IUPAC Namemethyl 3-acetyloxy-4,5-dihydroxy-2-methylidenepentanoate
SMILESC=C(C(=O)OC)C(OC(C)=O)C(O)CO
InChIInChI=1S/C9H14O6/c1-5(9(13)14-3)8(7(12)4-10)15-6(2)11/h7-8,10,12H,1,4H2,2-3H3
InChIKeyBLWDPAUWLJMEKD-UHFFFAOYSA-N
XLogP-1.00
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.20
LogP ≤ 5-1.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-acetyloxy-4,5-dihydroxy-2-methylidenepentanoate?
The IUPAC name of methyl 3-acetyloxy-4,5-dihydroxy-2-methylidenepentanoate (CID 52945992) is methyl 3-acetyloxy-4,5-dihydroxy-2-methylidenepentanoate.
What is the SMILES notation for methyl 3-acetyloxy-4,5-dihydroxy-2-methylidenepentanoate?
The canonical SMILES for methyl 3-acetyloxy-4,5-dihydroxy-2-methylidenepentanoate is C=C(C(=O)OC)C(OC(C)=O)C(O)CO.
What is the InChIKey of methyl 3-acetyloxy-4,5-dihydroxy-2-methylidenepentanoate?
The InChIKey is BLWDPAUWLJMEKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O6/c1-5(9(13)14-3)8(7(12)4-10)15-6(2)11/h7-8,10,12H,1,4H2,2-3H3.
What are the key properties of methyl 3-acetyloxy-4,5-dihydroxy-2-methylidenepentanoate?
methyl 3-acetyloxy-4,5-dihydroxy-2-methylidenepentanoate has a molecular weight of 218.20 g/mol, XLogP of -1.00, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-acetyloxy-4,5-dihydroxy-2-methylidenepentanoate is sourced from PubChem (CID 52945992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).