3-[1-(1,3-ditert-butylimidazol-1-ium-2-yl)-5-hydroxy-3-methylidene-2-oxohexyl]-5-methyl-3-phosphanyloxolan-2-one

C23H38N2O4P+ — CID 177420114

IUPAC3-[1-(1,3-ditert-butylimidazol-1-ium-2-yl)-5-hydroxy-3-methylidene-2-oxohexyl]-5-methyl-3-phosphanyloxolan-2-one
SMILESC=C(CC(C)O)C(=O)C(c1n(C(C)(C)C)cc[n+]1C(C)(C)C)C1(P)CC(C)OC1=O
InChIInChI=1S/C23H38N2O4P/c1-14(12-15(2)26)18(27)17(23(30)13-16(3)29-20(23)28)19-24(21(4,5)6)10-11-25(19)22(7,8)9/h10-11,15-17,26H,1,12-13,30H2,2-9H3/q+1
InChIKeyHWIXUTLIZSWPPT-UHFFFAOYSA-N
MW437.54 g/mol
LogP3.21
Rot. Bonds6

About 3-[1-(1,3-ditert-butylimidazol-1-ium-2-yl)-5-hydroxy-3-methylidene-2-oxohexyl]-5-methyl-3-phosphanyloxolan-2-one

3-[1-(1,3-ditert-butylimidazol-1-ium-2-yl)-5-hydroxy-3-methylidene-2-oxohexyl]-5-methyl-3-phosphanyloxolan-2-one (PubChem CID 177420114) has the molecular formula C23H38N2O4P+ and a molecular weight of 437.54 g/mol. Its IUPAC name is 3-[1-(1,3-ditert-butylimidazol-1-ium-2-yl)-5-hydroxy-3-methylidene-2-oxohexyl]-5-methyl-3-phosphanyloxolan-2-one.

Molecular Properties

Compound Name3-[1-(1,3-ditert-butylimidazol-1-ium-2-yl)-5-hydroxy-3-methylidene-2-oxohexyl]-5-methyl-3-phosphanyloxolan-2-one
PubChem CID177420114
Molecular FormulaC23H38N2O4P+
Molecular Weight437.54 g/mol
Exact Mass437.26
IUPAC Name3-[1-(1,3-ditert-butylimidazol-1-ium-2-yl)-5-hydroxy-3-methylidene-2-oxohexyl]-5-methyl-3-phosphanyloxolan-2-one
SMILESC=C(CC(C)O)C(=O)C(c1n(C(C)(C)C)cc[n+]1C(C)(C)C)C1(P)CC(C)OC1=O
InChIInChI=1S/C23H38N2O4P/c1-14(12-15(2)26)18(27)17(23(30)13-16(3)29-20(23)28)19-24(21(4,5)6)10-11-25(19)22(7,8)9/h10-11,15-17,26H,1,12-13,30H2,2-9H3/q+1
InChIKeyHWIXUTLIZSWPPT-UHFFFAOYSA-N
XLogP3.21
TPSA72.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(1,3-ditert-butylimidazol-1-ium-2-yl)-5-hydroxy-3-methylidene-2-oxohexyl]-5-methyl-3-phosphanyloxolan-2-one?
The IUPAC name of 3-[1-(1,3-ditert-butylimidazol-1-ium-2-yl)-5-hydroxy-3-methylidene-2-oxohexyl]-5-methyl-3-phosphanyloxolan-2-one (CID 177420114) is 3-[1-(1,3-ditert-butylimidazol-1-ium-2-yl)-5-hydroxy-3-methylidene-2-oxohexyl]-5-methyl-3-phosphanyloxolan-2-one.
What is the SMILES notation for 3-[1-(1,3-ditert-butylimidazol-1-ium-2-yl)-5-hydroxy-3-methylidene-2-oxohexyl]-5-methyl-3-phosphanyloxolan-2-one?
The canonical SMILES for 3-[1-(1,3-ditert-butylimidazol-1-ium-2-yl)-5-hydroxy-3-methylidene-2-oxohexyl]-5-methyl-3-phosphanyloxolan-2-one is C=C(CC(C)O)C(=O)C(c1n(C(C)(C)C)cc[n+]1C(C)(C)C)C1(P)CC(C)OC1=O.
What is the InChIKey of 3-[1-(1,3-ditert-butylimidazol-1-ium-2-yl)-5-hydroxy-3-methylidene-2-oxohexyl]-5-methyl-3-phosphanyloxolan-2-one?
The InChIKey is HWIXUTLIZSWPPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N2O4P/c1-14(12-15(2)26)18(27)17(23(30)13-16(3)29-20(23)28)19-24(21(4,5)6)10-11-25(19)22(7,8)9/h10-11,15-17,26H,1,12-13,30H2,2-9H3/q+1.
What are the key properties of 3-[1-(1,3-ditert-butylimidazol-1-ium-2-yl)-5-hydroxy-3-methylidene-2-oxohexyl]-5-methyl-3-phosphanyloxolan-2-one?
3-[1-(1,3-ditert-butylimidazol-1-ium-2-yl)-5-hydroxy-3-methylidene-2-oxohexyl]-5-methyl-3-phosphanyloxolan-2-one has a molecular weight of 437.54 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(1,3-ditert-butylimidazol-1-ium-2-yl)-5-hydroxy-3-methylidene-2-oxohexyl]-5-methyl-3-phosphanyloxolan-2-one is sourced from PubChem (CID 177420114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).