(3-hydroxy-1-methoxy-2-methyl-1-oxopropan-2-yl) 2-methylbut-2-enoate

C10H16O5 — CID 123495134

IUPAC(3-hydroxy-1-methoxy-2-methyl-1-oxopropan-2-yl) 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)OC(C)(CO)C(=O)OC
InChIInChI=1S/C10H16O5/c1-5-7(2)8(12)15-10(3,6-11)9(13)14-4/h5,11H,6H2,1-4H3
InChIKeyQANDLGKIBSXORZ-UHFFFAOYSA-N
MW216.23 g/mol
LogP0.42
Rot. Bonds4

About (3-hydroxy-1-methoxy-2-methyl-1-oxopropan-2-yl) 2-methylbut-2-enoate

(3-hydroxy-1-methoxy-2-methyl-1-oxopropan-2-yl) 2-methylbut-2-enoate (PubChem CID 123495134) has the molecular formula C10H16O5 and a molecular weight of 216.23 g/mol. Its IUPAC name is (3-hydroxy-1-methoxy-2-methyl-1-oxopropan-2-yl) 2-methylbut-2-enoate.

Molecular Properties

Compound Name(3-hydroxy-1-methoxy-2-methyl-1-oxopropan-2-yl) 2-methylbut-2-enoate
PubChem CID123495134
Molecular FormulaC10H16O5
Molecular Weight216.23 g/mol
Exact Mass216.10
IUPAC Name(3-hydroxy-1-methoxy-2-methyl-1-oxopropan-2-yl) 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)OC(C)(CO)C(=O)OC
InChIInChI=1S/C10H16O5/c1-5-7(2)8(12)15-10(3,6-11)9(13)14-4/h5,11H,6H2,1-4H3
InChIKeyQANDLGKIBSXORZ-UHFFFAOYSA-N
XLogP0.42
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.23
LogP ≤ 50.42
H-Bond Donors ≤ 51
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 (3-hydroxy-1-methoxy-2-methyl-1-oxopropan-2-yl) 2-methylbut-2-enoate?
The IUPAC name of (3-hydroxy-1-methoxy-2-methyl-1-oxopropan-2-yl) 2-methylbut-2-enoate (CID 123495134) is (3-hydroxy-1-methoxy-2-methyl-1-oxopropan-2-yl) 2-methylbut-2-enoate.
What is the SMILES notation for (3-hydroxy-1-methoxy-2-methyl-1-oxopropan-2-yl) 2-methylbut-2-enoate?
The canonical SMILES for (3-hydroxy-1-methoxy-2-methyl-1-oxopropan-2-yl) 2-methylbut-2-enoate is CC=C(C)C(=O)OC(C)(CO)C(=O)OC.
What is the InChIKey of (3-hydroxy-1-methoxy-2-methyl-1-oxopropan-2-yl) 2-methylbut-2-enoate?
The InChIKey is QANDLGKIBSXORZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O5/c1-5-7(2)8(12)15-10(3,6-11)9(13)14-4/h5,11H,6H2,1-4H3.
What are the key properties of (3-hydroxy-1-methoxy-2-methyl-1-oxopropan-2-yl) 2-methylbut-2-enoate?
(3-hydroxy-1-methoxy-2-methyl-1-oxopropan-2-yl) 2-methylbut-2-enoate has a molecular weight of 216.23 g/mol, XLogP of 0.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-1-methoxy-2-methyl-1-oxopropan-2-yl) 2-methylbut-2-enoate is sourced from PubChem (CID 123495134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).