ethyl (E)-4-hydroxy-4-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate

C12H20O6 — CID 5365346

IUPACethyl (E)-4-hydroxy-4-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate
SMILESCCOC(=O)/C=C/C(O)C1OC(C)(C)OC1CO
InChIInChI=1S/C12H20O6/c1-4-16-10(15)6-5-8(14)11-9(7-13)17-12(2,3)18-11/h5-6,8-9,11,13-14H,4,7H2,1-3H3/b6-5+
InChIKeyMOHHXFKWUZSPTE-AATRIKPKSA-N
MW260.29 g/mol
LogP-0.02
Rot. Bonds5

About ethyl (E)-4-hydroxy-4-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate

ethyl (E)-4-hydroxy-4-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate (PubChem CID 5365346) has the molecular formula C12H20O6 and a molecular weight of 260.29 g/mol. Its IUPAC name is ethyl (E)-4-hydroxy-4-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-hydroxy-4-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate
PubChem CID5365346
Molecular FormulaC12H20O6
Molecular Weight260.29 g/mol
Exact Mass260.13
IUPAC Nameethyl (E)-4-hydroxy-4-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate
SMILESCCOC(=O)/C=C/C(O)C1OC(C)(C)OC1CO
InChIInChI=1S/C12H20O6/c1-4-16-10(15)6-5-8(14)11-9(7-13)17-12(2,3)18-11/h5-6,8-9,11,13-14H,4,7H2,1-3H3/b6-5+
InChIKeyMOHHXFKWUZSPTE-AATRIKPKSA-N
XLogP-0.02
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 5-0.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 ethyl (E)-4-hydroxy-4-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate?
The IUPAC name of ethyl (E)-4-hydroxy-4-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate (CID 5365346) is ethyl (E)-4-hydroxy-4-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate.
What is the SMILES notation for ethyl (E)-4-hydroxy-4-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate?
The canonical SMILES for ethyl (E)-4-hydroxy-4-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate is CCOC(=O)/C=C/C(O)C1OC(C)(C)OC1CO.
What is the InChIKey of ethyl (E)-4-hydroxy-4-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate?
The InChIKey is MOHHXFKWUZSPTE-AATRIKPKSA-N. The full InChI is InChI=1S/C12H20O6/c1-4-16-10(15)6-5-8(14)11-9(7-13)17-12(2,3)18-11/h5-6,8-9,11,13-14H,4,7H2,1-3H3/b6-5+.
What are the key properties of ethyl (E)-4-hydroxy-4-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate?
ethyl (E)-4-hydroxy-4-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate has a molecular weight of 260.29 g/mol, XLogP of -0.02, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-hydroxy-4-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate is sourced from PubChem (CID 5365346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).