2,3-dihydroxypropanoyl 3-methylbut-2-enoate

C8H12O5 — CID 140968936

IUPAC2,3-dihydroxypropanoyl 3-methylbut-2-enoate
SMILESCC(C)=CC(=O)OC(=O)C(O)CO
InChIInChI=1S/C8H12O5/c1-5(2)3-7(11)13-8(12)6(10)4-9/h3,6,9-10H,4H2,1-2H3
InChIKeyIUSYDFOXMHXDEY-UHFFFAOYSA-N
MW188.18 g/mol
LogP-0.62
Rot. Bonds3

About 2,3-dihydroxypropanoyl 3-methylbut-2-enoate

2,3-dihydroxypropanoyl 3-methylbut-2-enoate (PubChem CID 140968936) has the molecular formula C8H12O5 and a molecular weight of 188.18 g/mol. Its IUPAC name is 2,3-dihydroxypropanoyl 3-methylbut-2-enoate.

Molecular Properties

Compound Name2,3-dihydroxypropanoyl 3-methylbut-2-enoate
PubChem CID140968936
Molecular FormulaC8H12O5
Molecular Weight188.18 g/mol
Exact Mass188.07
IUPAC Name2,3-dihydroxypropanoyl 3-methylbut-2-enoate
SMILESCC(C)=CC(=O)OC(=O)C(O)CO
InChIInChI=1S/C8H12O5/c1-5(2)3-7(11)13-8(12)6(10)4-9/h3,6,9-10H,4H2,1-2H3
InChIKeyIUSYDFOXMHXDEY-UHFFFAOYSA-N
XLogP-0.62
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.18
LogP ≤ 5-0.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropanoyl 3-methylbut-2-enoate?
The IUPAC name of 2,3-dihydroxypropanoyl 3-methylbut-2-enoate (CID 140968936) is 2,3-dihydroxypropanoyl 3-methylbut-2-enoate.
What is the SMILES notation for 2,3-dihydroxypropanoyl 3-methylbut-2-enoate?
The canonical SMILES for 2,3-dihydroxypropanoyl 3-methylbut-2-enoate is CC(C)=CC(=O)OC(=O)C(O)CO.
What is the InChIKey of 2,3-dihydroxypropanoyl 3-methylbut-2-enoate?
The InChIKey is IUSYDFOXMHXDEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O5/c1-5(2)3-7(11)13-8(12)6(10)4-9/h3,6,9-10H,4H2,1-2H3.
What are the key properties of 2,3-dihydroxypropanoyl 3-methylbut-2-enoate?
2,3-dihydroxypropanoyl 3-methylbut-2-enoate has a molecular weight of 188.18 g/mol, XLogP of -0.62, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropanoyl 3-methylbut-2-enoate is sourced from PubChem (CID 140968936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).