tert-butyl (E,4Z)-4-hydroxy-4-[(5R)-5-methyl-2,4-dioxooxolan-3-ylidene]but-2-enoate

C13H16O6 — CID 134861162

IUPACtert-butyl (E,4Z)-4-hydroxy-4-[(5R)-5-methyl-2,4-dioxooxolan-3-ylidene]but-2-enoate
SMILESC[C@H]1OC(=O)/C(=C(O)/C=C/C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C13H16O6/c1-7-11(16)10(12(17)18-7)8(14)5-6-9(15)19-13(2,3)4/h5-7,14H,1-4H3/b6-5+,10-8-/t7-/m1/s1
InChIKeyQNIXNTLOLHQXDA-LQYBJXRMSA-N
MW268.26 g/mol
LogP1.21
Rot. Bonds2

About tert-butyl (E,4Z)-4-hydroxy-4-[(5R)-5-methyl-2,4-dioxooxolan-3-ylidene]but-2-enoate

tert-butyl (E,4Z)-4-hydroxy-4-[(5R)-5-methyl-2,4-dioxooxolan-3-ylidene]but-2-enoate (PubChem CID 134861162) has the molecular formula C13H16O6 and a molecular weight of 268.26 g/mol. Its IUPAC name is tert-butyl (E,4Z)-4-hydroxy-4-[(5R)-5-methyl-2,4-dioxooxolan-3-ylidene]but-2-enoate.

Molecular Properties

Compound Nametert-butyl (E,4Z)-4-hydroxy-4-[(5R)-5-methyl-2,4-dioxooxolan-3-ylidene]but-2-enoate
PubChem CID134861162
Molecular FormulaC13H16O6
Molecular Weight268.26 g/mol
Exact Mass268.09
IUPAC Nametert-butyl (E,4Z)-4-hydroxy-4-[(5R)-5-methyl-2,4-dioxooxolan-3-ylidene]but-2-enoate
SMILESC[C@H]1OC(=O)/C(=C(O)/C=C/C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C13H16O6/c1-7-11(16)10(12(17)18-7)8(14)5-6-9(15)19-13(2,3)4/h5-7,14H,1-4H3/b6-5+,10-8-/t7-/m1/s1
InChIKeyQNIXNTLOLHQXDA-LQYBJXRMSA-N
XLogP1.21
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.26
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (E,4Z)-4-hydroxy-4-[(5R)-5-methyl-2,4-dioxooxolan-3-ylidene]but-2-enoate?
The IUPAC name of tert-butyl (E,4Z)-4-hydroxy-4-[(5R)-5-methyl-2,4-dioxooxolan-3-ylidene]but-2-enoate (CID 134861162) is tert-butyl (E,4Z)-4-hydroxy-4-[(5R)-5-methyl-2,4-dioxooxolan-3-ylidene]but-2-enoate.
What is the SMILES notation for tert-butyl (E,4Z)-4-hydroxy-4-[(5R)-5-methyl-2,4-dioxooxolan-3-ylidene]but-2-enoate?
The canonical SMILES for tert-butyl (E,4Z)-4-hydroxy-4-[(5R)-5-methyl-2,4-dioxooxolan-3-ylidene]but-2-enoate is C[C@H]1OC(=O)/C(=C(O)/C=C/C(=O)OC(C)(C)C)C1=O.
What is the InChIKey of tert-butyl (E,4Z)-4-hydroxy-4-[(5R)-5-methyl-2,4-dioxooxolan-3-ylidene]but-2-enoate?
The InChIKey is QNIXNTLOLHQXDA-LQYBJXRMSA-N. The full InChI is InChI=1S/C13H16O6/c1-7-11(16)10(12(17)18-7)8(14)5-6-9(15)19-13(2,3)4/h5-7,14H,1-4H3/b6-5+,10-8-/t7-/m1/s1.
What are the key properties of tert-butyl (E,4Z)-4-hydroxy-4-[(5R)-5-methyl-2,4-dioxooxolan-3-ylidene]but-2-enoate?
tert-butyl (E,4Z)-4-hydroxy-4-[(5R)-5-methyl-2,4-dioxooxolan-3-ylidene]but-2-enoate has a molecular weight of 268.26 g/mol, XLogP of 1.21, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E,4Z)-4-hydroxy-4-[(5R)-5-methyl-2,4-dioxooxolan-3-ylidene]but-2-enoate is sourced from PubChem (CID 134861162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).