(Z,2R,3R)-2-hydroxy-4-methyl-6-[(2-methylpropan-2-yl)oxy]-3-(2-methylpropyl)-6-oxohex-4-enoic acid

C15H26O5 — CID 89171934

IUPAC(Z,2R,3R)-2-hydroxy-4-methyl-6-[(2-methylpropan-2-yl)oxy]-3-(2-methylpropyl)-6-oxohex-4-enoic acid
SMILESC/C(=C/C(=O)OC(C)(C)C)[C@@H](CC(C)C)[C@@H](O)C(=O)O
InChIInChI=1S/C15H26O5/c1-9(2)7-11(13(17)14(18)19)10(3)8-12(16)20-15(4,5)6/h8-9,11,13,17H,7H2,1-6H3,(H,18,19)/b10-8-/t11-,13-/m1/s1
InChIKeyZPAOJXWQXUJUTI-OTNFAFMVSA-N
MW286.37 g/mol
LogP2.38
Rot. Bonds6

About (Z,2R,3R)-2-hydroxy-4-methyl-6-[(2-methylpropan-2-yl)oxy]-3-(2-methylpropyl)-6-oxohex-4-enoic acid

(Z,2R,3R)-2-hydroxy-4-methyl-6-[(2-methylpropan-2-yl)oxy]-3-(2-methylpropyl)-6-oxohex-4-enoic acid (PubChem CID 89171934) has the molecular formula C15H26O5 and a molecular weight of 286.37 g/mol. Its IUPAC name is (Z,2R,3R)-2-hydroxy-4-methyl-6-[(2-methylpropan-2-yl)oxy]-3-(2-methylpropyl)-6-oxohex-4-enoic acid.

Molecular Properties

Compound Name(Z,2R,3R)-2-hydroxy-4-methyl-6-[(2-methylpropan-2-yl)oxy]-3-(2-methylpropyl)-6-oxohex-4-enoic acid
PubChem CID89171934
Molecular FormulaC15H26O5
Molecular Weight286.37 g/mol
Exact Mass286.18
IUPAC Name(Z,2R,3R)-2-hydroxy-4-methyl-6-[(2-methylpropan-2-yl)oxy]-3-(2-methylpropyl)-6-oxohex-4-enoic acid
SMILESC/C(=C/C(=O)OC(C)(C)C)[C@@H](CC(C)C)[C@@H](O)C(=O)O
InChIInChI=1S/C15H26O5/c1-9(2)7-11(13(17)14(18)19)10(3)8-12(16)20-15(4,5)6/h8-9,11,13,17H,7H2,1-6H3,(H,18,19)/b10-8-/t11-,13-/m1/s1
InChIKeyZPAOJXWQXUJUTI-OTNFAFMVSA-N
XLogP2.38
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (Z,2R,3R)-2-hydroxy-4-methyl-6-[(2-methylpropan-2-yl)oxy]-3-(2-methylpropyl)-6-oxohex-4-enoic acid?
The IUPAC name of (Z,2R,3R)-2-hydroxy-4-methyl-6-[(2-methylpropan-2-yl)oxy]-3-(2-methylpropyl)-6-oxohex-4-enoic acid (CID 89171934) is (Z,2R,3R)-2-hydroxy-4-methyl-6-[(2-methylpropan-2-yl)oxy]-3-(2-methylpropyl)-6-oxohex-4-enoic acid.
What is the SMILES notation for (Z,2R,3R)-2-hydroxy-4-methyl-6-[(2-methylpropan-2-yl)oxy]-3-(2-methylpropyl)-6-oxohex-4-enoic acid?
The canonical SMILES for (Z,2R,3R)-2-hydroxy-4-methyl-6-[(2-methylpropan-2-yl)oxy]-3-(2-methylpropyl)-6-oxohex-4-enoic acid is C/C(=C/C(=O)OC(C)(C)C)[C@@H](CC(C)C)[C@@H](O)C(=O)O.
What is the InChIKey of (Z,2R,3R)-2-hydroxy-4-methyl-6-[(2-methylpropan-2-yl)oxy]-3-(2-methylpropyl)-6-oxohex-4-enoic acid?
The InChIKey is ZPAOJXWQXUJUTI-OTNFAFMVSA-N. The full InChI is InChI=1S/C15H26O5/c1-9(2)7-11(13(17)14(18)19)10(3)8-12(16)20-15(4,5)6/h8-9,11,13,17H,7H2,1-6H3,(H,18,19)/b10-8-/t11-,13-/m1/s1.
What are the key properties of (Z,2R,3R)-2-hydroxy-4-methyl-6-[(2-methylpropan-2-yl)oxy]-3-(2-methylpropyl)-6-oxohex-4-enoic acid?
(Z,2R,3R)-2-hydroxy-4-methyl-6-[(2-methylpropan-2-yl)oxy]-3-(2-methylpropyl)-6-oxohex-4-enoic acid has a molecular weight of 286.37 g/mol, XLogP of 2.38, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2R,3R)-2-hydroxy-4-methyl-6-[(2-methylpropan-2-yl)oxy]-3-(2-methylpropyl)-6-oxohex-4-enoic acid is sourced from PubChem (CID 89171934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).