methyl 3,4,5-trihydroxy-2-methylidenepentanoate

C7H12O5 — CID 52948236

IUPACmethyl 3,4,5-trihydroxy-2-methylidenepentanoate
SMILESC=C(C(=O)OC)C(O)C(O)CO
InChIInChI=1S/C7H12O5/c1-4(7(11)12-2)6(10)5(9)3-8/h5-6,8-10H,1,3H2,2H3
InChIKeyBHGPMGSIQRONGY-UHFFFAOYSA-N
MW176.17 g/mol
LogP-1.57
Rot. Bonds4

About methyl 3,4,5-trihydroxy-2-methylidenepentanoate

methyl 3,4,5-trihydroxy-2-methylidenepentanoate (PubChem CID 52948236) has the molecular formula C7H12O5 and a molecular weight of 176.17 g/mol. Its IUPAC name is methyl 3,4,5-trihydroxy-2-methylidenepentanoate.

Molecular Properties

Compound Namemethyl 3,4,5-trihydroxy-2-methylidenepentanoate
PubChem CID52948236
Molecular FormulaC7H12O5
Molecular Weight176.17 g/mol
Exact Mass176.07
IUPAC Namemethyl 3,4,5-trihydroxy-2-methylidenepentanoate
SMILESC=C(C(=O)OC)C(O)C(O)CO
InChIInChI=1S/C7H12O5/c1-4(7(11)12-2)6(10)5(9)3-8/h5-6,8-10H,1,3H2,2H3
InChIKeyBHGPMGSIQRONGY-UHFFFAOYSA-N
XLogP-1.57
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.17
LogP ≤ 5-1.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 3,4,5-trihydroxy-2-methylidenepentanoate?
The IUPAC name of methyl 3,4,5-trihydroxy-2-methylidenepentanoate (CID 52948236) is methyl 3,4,5-trihydroxy-2-methylidenepentanoate.
What is the SMILES notation for methyl 3,4,5-trihydroxy-2-methylidenepentanoate?
The canonical SMILES for methyl 3,4,5-trihydroxy-2-methylidenepentanoate is C=C(C(=O)OC)C(O)C(O)CO.
What is the InChIKey of methyl 3,4,5-trihydroxy-2-methylidenepentanoate?
The InChIKey is BHGPMGSIQRONGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O5/c1-4(7(11)12-2)6(10)5(9)3-8/h5-6,8-10H,1,3H2,2H3.
What are the key properties of methyl 3,4,5-trihydroxy-2-methylidenepentanoate?
methyl 3,4,5-trihydroxy-2-methylidenepentanoate has a molecular weight of 176.17 g/mol, XLogP of -1.57, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,4,5-trihydroxy-2-methylidenepentanoate is sourced from PubChem (CID 52948236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).