4,4-diethoxy-3-hydroxy-2-methylpent-2-enoic acid

C10H18O5 — CID 173197210

IUPAC4,4-diethoxy-3-hydroxy-2-methylpent-2-enoic acid
SMILESCCOC(C)(OCC)C(O)=C(C)C(=O)O
InChIInChI=1S/C10H18O5/c1-5-14-10(4,15-6-2)8(11)7(3)9(12)13/h11H,5-6H2,1-4H3,(H,12,13)
InChIKeyAAYWQCGEWPJOCL-UHFFFAOYSA-N
MW218.25 g/mol
LogP1.69
Rot. Bonds6

About 4,4-diethoxy-3-hydroxy-2-methylpent-2-enoic acid

4,4-diethoxy-3-hydroxy-2-methylpent-2-enoic acid (PubChem CID 173197210) has the molecular formula C10H18O5 and a molecular weight of 218.25 g/mol. Its IUPAC name is 4,4-diethoxy-3-hydroxy-2-methylpent-2-enoic acid.

Molecular Properties

Compound Name4,4-diethoxy-3-hydroxy-2-methylpent-2-enoic acid
PubChem CID173197210
Molecular FormulaC10H18O5
Molecular Weight218.25 g/mol
Exact Mass218.12
IUPAC Name4,4-diethoxy-3-hydroxy-2-methylpent-2-enoic acid
SMILESCCOC(C)(OCC)C(O)=C(C)C(=O)O
InChIInChI=1S/C10H18O5/c1-5-14-10(4,15-6-2)8(11)7(3)9(12)13/h11H,5-6H2,1-4H3,(H,12,13)
InChIKeyAAYWQCGEWPJOCL-UHFFFAOYSA-N
XLogP1.69
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4-diethoxy-3-hydroxy-2-methylpent-2-enoic acid?
The IUPAC name of 4,4-diethoxy-3-hydroxy-2-methylpent-2-enoic acid (CID 173197210) is 4,4-diethoxy-3-hydroxy-2-methylpent-2-enoic acid.
What is the SMILES notation for 4,4-diethoxy-3-hydroxy-2-methylpent-2-enoic acid?
The canonical SMILES for 4,4-diethoxy-3-hydroxy-2-methylpent-2-enoic acid is CCOC(C)(OCC)C(O)=C(C)C(=O)O.
What is the InChIKey of 4,4-diethoxy-3-hydroxy-2-methylpent-2-enoic acid?
The InChIKey is AAYWQCGEWPJOCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O5/c1-5-14-10(4,15-6-2)8(11)7(3)9(12)13/h11H,5-6H2,1-4H3,(H,12,13).
What are the key properties of 4,4-diethoxy-3-hydroxy-2-methylpent-2-enoic acid?
4,4-diethoxy-3-hydroxy-2-methylpent-2-enoic acid has a molecular weight of 218.25 g/mol, XLogP of 1.69, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-diethoxy-3-hydroxy-2-methylpent-2-enoic acid is sourced from PubChem (CID 173197210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).