(E)-2-methyl-4,4-bis(oxolan-3-yl)but-2-enoic acid

C13H20O4 — CID 69040622

IUPAC(E)-2-methyl-4,4-bis(oxolan-3-yl)but-2-enoic acid
SMILESC/C(=C\C(C1CCOC1)C1CCOC1)C(=O)O
InChIInChI=1S/C13H20O4/c1-9(13(14)15)6-12(10-2-4-16-7-10)11-3-5-17-8-11/h6,10-12H,2-5,7-8H2,1H3,(H,14,15)/b9-6+
InChIKeyXWTBNGWJOSITDY-RMKNXTFCSA-N
MW240.30 g/mol
LogP1.71
Rot. Bonds4

About (E)-2-methyl-4,4-bis(oxolan-3-yl)but-2-enoic acid

(E)-2-methyl-4,4-bis(oxolan-3-yl)but-2-enoic acid (PubChem CID 69040622) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is (E)-2-methyl-4,4-bis(oxolan-3-yl)but-2-enoic acid.

Molecular Properties

Compound Name(E)-2-methyl-4,4-bis(oxolan-3-yl)but-2-enoic acid
PubChem CID69040622
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Name(E)-2-methyl-4,4-bis(oxolan-3-yl)but-2-enoic acid
SMILESC/C(=C\C(C1CCOC1)C1CCOC1)C(=O)O
InChIInChI=1S/C13H20O4/c1-9(13(14)15)6-12(10-2-4-16-7-10)11-3-5-17-8-11/h6,10-12H,2-5,7-8H2,1H3,(H,14,15)/b9-6+
InChIKeyXWTBNGWJOSITDY-RMKNXTFCSA-N
XLogP1.71
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (E)-2-methyl-4,4-bis(oxolan-3-yl)but-2-enoic acid?
The IUPAC name of (E)-2-methyl-4,4-bis(oxolan-3-yl)but-2-enoic acid (CID 69040622) is (E)-2-methyl-4,4-bis(oxolan-3-yl)but-2-enoic acid.
What is the SMILES notation for (E)-2-methyl-4,4-bis(oxolan-3-yl)but-2-enoic acid?
The canonical SMILES for (E)-2-methyl-4,4-bis(oxolan-3-yl)but-2-enoic acid is C/C(=C\C(C1CCOC1)C1CCOC1)C(=O)O.
What is the InChIKey of (E)-2-methyl-4,4-bis(oxolan-3-yl)but-2-enoic acid?
The InChIKey is XWTBNGWJOSITDY-RMKNXTFCSA-N. The full InChI is InChI=1S/C13H20O4/c1-9(13(14)15)6-12(10-2-4-16-7-10)11-3-5-17-8-11/h6,10-12H,2-5,7-8H2,1H3,(H,14,15)/b9-6+.
What are the key properties of (E)-2-methyl-4,4-bis(oxolan-3-yl)but-2-enoic acid?
(E)-2-methyl-4,4-bis(oxolan-3-yl)but-2-enoic acid has a molecular weight of 240.30 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methyl-4,4-bis(oxolan-3-yl)but-2-enoic acid is sourced from PubChem (CID 69040622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).