5-[1-[1-(5-hydroxy-5-methyl-4-oxohex-2-enoyl)oxypropan-2-yloxy]propan-2-yloxy]-5-methyl-4-oxohex-2-enoic acid

C20H30O9 — CID 123905657

IUPAC5-[1-[1-(5-hydroxy-5-methyl-4-oxohex-2-enoyl)oxypropan-2-yloxy]propan-2-yloxy]-5-methyl-4-oxohex-2-enoic acid
SMILESCC(COC(=O)C=CC(=O)C(C)(C)O)OCC(C)OC(C)(C)C(=O)C=CC(=O)O
InChIInChI=1S/C20H30O9/c1-13(11-28-18(25)10-8-15(21)19(3,4)26)27-12-14(2)29-20(5,6)16(22)7-9-17(23)24/h7-10,13-14,26H,11-12H2,1-6H3,(H,23,24)
InChIKeyVYYURDWYWWBBOI-UHFFFAOYSA-N
MW414.45 g/mol
LogP1.22
Rot. Bonds13

About 5-[1-[1-(5-hydroxy-5-methyl-4-oxohex-2-enoyl)oxypropan-2-yloxy]propan-2-yloxy]-5-methyl-4-oxohex-2-enoic acid

5-[1-[1-(5-hydroxy-5-methyl-4-oxohex-2-enoyl)oxypropan-2-yloxy]propan-2-yloxy]-5-methyl-4-oxohex-2-enoic acid (PubChem CID 123905657) has the molecular formula C20H30O9 and a molecular weight of 414.45 g/mol. Its IUPAC name is 5-[1-[1-(5-hydroxy-5-methyl-4-oxohex-2-enoyl)oxypropan-2-yloxy]propan-2-yloxy]-5-methyl-4-oxohex-2-enoic acid.

Molecular Properties

Compound Name5-[1-[1-(5-hydroxy-5-methyl-4-oxohex-2-enoyl)oxypropan-2-yloxy]propan-2-yloxy]-5-methyl-4-oxohex-2-enoic acid
PubChem CID123905657
Molecular FormulaC20H30O9
Molecular Weight414.45 g/mol
Exact Mass414.19
IUPAC Name5-[1-[1-(5-hydroxy-5-methyl-4-oxohex-2-enoyl)oxypropan-2-yloxy]propan-2-yloxy]-5-methyl-4-oxohex-2-enoic acid
SMILESCC(COC(=O)C=CC(=O)C(C)(C)O)OCC(C)OC(C)(C)C(=O)C=CC(=O)O
InChIInChI=1S/C20H30O9/c1-13(11-28-18(25)10-8-15(21)19(3,4)26)27-12-14(2)29-20(5,6)16(22)7-9-17(23)24/h7-10,13-14,26H,11-12H2,1-6H3,(H,23,24)
InChIKeyVYYURDWYWWBBOI-UHFFFAOYSA-N
XLogP1.22
TPSA136.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.45
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

ethyl (E)-5-hydroxy-5-methyl-4-oxohex-2-enoate
CID 25208491
(2Z)-3-[1-[(2Z)-2-(carboxymethylidene)pent-4-enoyl]oxy-1-oxohex-4-en-2-yl]oxycarbonylhexa-2,5-dienoic acid
CID 88661161
(Z)-4-[1-[(Z)-3-carboxy-2-methylprop-2-enoyl]oxy-1-oxohex-4-en-2-yl]oxy-3-methyl-4-oxobut-2-enoic acid
CID 88661262
4-(2-Hydroxy-1-prop-2-enoyloxyethyl)-2,6-dimethyl-4-prop-2-enoyloxyhepta-2,5-dienedioic acid
CID 88668868
4-(1-Hydroxy-2-prop-2-enoyloxyethyl)-2,6-dimethyl-4-prop-2-enoyloxyhepta-2,5-dienedioic acid
CID 91594377
(E)-4-[(E)-5-[2-(2-methylprop-2-enoyloxy)ethoxy]-2,5-dioxopent-3-enoxy]-4-oxobut-2-enoic acid
CID 117649101
2-[2-[6-(2-Ethylbutoxy)-2-methyl-3,6-dioxohex-4-en-2-yl]oxypropoxy]propyl 5-methyl-5-(2-methylbutoxy)-4-oxohex-2-enoate
CID 123354943
4-[(E)-2-carboxyethenyl]-4-hydroxy-5-[2-(2-hydroxypropoxy)propoxy]-5-methylocta-2,6-dienedioic acid
CID 132010195
(E)-5-hydroxy-4-oxopent-2-enoic acid;2-methoxyethanol;2-methoxyethyl (E)-4-oxopent-2-enoate
CID 157871519
2-[(2-methylpropan-2-yl)oxy]propyl (Z)-5-[3-(3-methoxy-3-methylbutoxy)-3-methylbutoxy]-5-methyl-4-oxohex-2-enoate
CID 166868525
2-[(2-methylpropan-2-yl)oxy]propyl (E)-5-[3-(3-methoxy-3-methylbutoxy)-3-methylbutoxy]-5-methyl-4-oxohex-2-enoate
CID 166868533
2-[(2-methylpropan-2-yl)oxy]propyl (E)-5-(3-ethoxy-3-methylbutoxy)-5-methyl-4-oxohex-2-enoate
CID 166868534

Frequently Asked Questions

What is the IUPAC name of 5-[1-[1-(5-hydroxy-5-methyl-4-oxohex-2-enoyl)oxypropan-2-yloxy]propan-2-yloxy]-5-methyl-4-oxohex-2-enoic acid?
The IUPAC name of 5-[1-[1-(5-hydroxy-5-methyl-4-oxohex-2-enoyl)oxypropan-2-yloxy]propan-2-yloxy]-5-methyl-4-oxohex-2-enoic acid (CID 123905657) is 5-[1-[1-(5-hydroxy-5-methyl-4-oxohex-2-enoyl)oxypropan-2-yloxy]propan-2-yloxy]-5-methyl-4-oxohex-2-enoic acid.
What is the SMILES notation for 5-[1-[1-(5-hydroxy-5-methyl-4-oxohex-2-enoyl)oxypropan-2-yloxy]propan-2-yloxy]-5-methyl-4-oxohex-2-enoic acid?
The canonical SMILES for 5-[1-[1-(5-hydroxy-5-methyl-4-oxohex-2-enoyl)oxypropan-2-yloxy]propan-2-yloxy]-5-methyl-4-oxohex-2-enoic acid is CC(COC(=O)C=CC(=O)C(C)(C)O)OCC(C)OC(C)(C)C(=O)C=CC(=O)O.
What is the InChIKey of 5-[1-[1-(5-hydroxy-5-methyl-4-oxohex-2-enoyl)oxypropan-2-yloxy]propan-2-yloxy]-5-methyl-4-oxohex-2-enoic acid?
The InChIKey is VYYURDWYWWBBOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O9/c1-13(11-28-18(25)10-8-15(21)19(3,4)26)27-12-14(2)29-20(5,6)16(22)7-9-17(23)24/h7-10,13-14,26H,11-12H2,1-6H3,(H,23,24).
What are the key properties of 5-[1-[1-(5-hydroxy-5-methyl-4-oxohex-2-enoyl)oxypropan-2-yloxy]propan-2-yloxy]-5-methyl-4-oxohex-2-enoic acid?
5-[1-[1-(5-hydroxy-5-methyl-4-oxohex-2-enoyl)oxypropan-2-yloxy]propan-2-yloxy]-5-methyl-4-oxohex-2-enoic acid has a molecular weight of 414.45 g/mol, XLogP of 1.22, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[1-(5-hydroxy-5-methyl-4-oxohex-2-enoyl)oxypropan-2-yloxy]propan-2-yloxy]-5-methyl-4-oxohex-2-enoic acid is sourced from PubChem (CID 123905657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).