3-(2-hydroxy-2-methylpent-4-enoyl)oxypropanoic acid

C9H14O5 — CID 87098102

IUPAC3-(2-hydroxy-2-methylpent-4-enoyl)oxypropanoic acid
SMILESC=CCC(C)(O)C(=O)OCCC(=O)O
InChIInChI=1S/C9H14O5/c1-3-5-9(2,13)8(12)14-6-4-7(10)11/h3,13H,1,4-6H2,2H3,(H,10,11)
InChIKeyMPILYEPTIFGUPW-UHFFFAOYSA-N
MW202.21 g/mol
LogP0.33
Rot. Bonds6

About 3-(2-hydroxy-2-methylpent-4-enoyl)oxypropanoic acid

3-(2-hydroxy-2-methylpent-4-enoyl)oxypropanoic acid (PubChem CID 87098102) has the molecular formula C9H14O5 and a molecular weight of 202.21 g/mol. Its IUPAC name is 3-(2-hydroxy-2-methylpent-4-enoyl)oxypropanoic acid.

Molecular Properties

Compound Name3-(2-hydroxy-2-methylpent-4-enoyl)oxypropanoic acid
PubChem CID87098102
Molecular FormulaC9H14O5
Molecular Weight202.21 g/mol
Exact Mass202.08
IUPAC Name3-(2-hydroxy-2-methylpent-4-enoyl)oxypropanoic acid
SMILESC=CCC(C)(O)C(=O)OCCC(=O)O
InChIInChI=1S/C9H14O5/c1-3-5-9(2,13)8(12)14-6-4-7(10)11/h3,13H,1,4-6H2,2H3,(H,10,11)
InChIKeyMPILYEPTIFGUPW-UHFFFAOYSA-N
XLogP0.33
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxy-2-methylpent-4-enoyl)oxypropanoic acid?
The IUPAC name of 3-(2-hydroxy-2-methylpent-4-enoyl)oxypropanoic acid (CID 87098102) is 3-(2-hydroxy-2-methylpent-4-enoyl)oxypropanoic acid.
What is the SMILES notation for 3-(2-hydroxy-2-methylpent-4-enoyl)oxypropanoic acid?
The canonical SMILES for 3-(2-hydroxy-2-methylpent-4-enoyl)oxypropanoic acid is C=CCC(C)(O)C(=O)OCCC(=O)O.
What is the InChIKey of 3-(2-hydroxy-2-methylpent-4-enoyl)oxypropanoic acid?
The InChIKey is MPILYEPTIFGUPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O5/c1-3-5-9(2,13)8(12)14-6-4-7(10)11/h3,13H,1,4-6H2,2H3,(H,10,11).
What are the key properties of 3-(2-hydroxy-2-methylpent-4-enoyl)oxypropanoic acid?
3-(2-hydroxy-2-methylpent-4-enoyl)oxypropanoic acid has a molecular weight of 202.21 g/mol, XLogP of 0.33, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxy-2-methylpent-4-enoyl)oxypropanoic acid is sourced from PubChem (CID 87098102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).