[4-hydroxy-6-(2-methylprop-2-enoyloxy)-3,7-dioxonona-1,8-dien-5-yl] 2-methylprop-2-enoate;propane-1,2,3-triol

C20H28O10 — CID 158214514

IUPAC[4-hydroxy-6-(2-methylprop-2-enoyloxy)-3,7-dioxonona-1,8-dien-5-yl] 2-methylprop-2-enoate;propane-1,2,3-triol
SMILESC=CC(=O)C(O)C(OC(=O)C(=C)C)C(OC(=O)C(=C)C)C(=O)C=C.OCC(O)CO
InChIInChI=1S/C17H20O7.C3H8O3/c1-7-11(18)13(20)15(24-17(22)10(5)6)14(12(19)8-2)23-16(21)9(3)4;4-1-3(6)2-5/h7-8,13-15,20H,1-3,5H2,4,6H3;3-6H,1-2H2
InChIKeyGCMDTSLZOBPPCC-UHFFFAOYSA-N
MW428.43 g/mol
LogP-0.83
Rot. Bonds12

About [4-hydroxy-6-(2-methylprop-2-enoyloxy)-3,7-dioxonona-1,8-dien-5-yl] 2-methylprop-2-enoate;propane-1,2,3-triol

[4-hydroxy-6-(2-methylprop-2-enoyloxy)-3,7-dioxonona-1,8-dien-5-yl] 2-methylprop-2-enoate;propane-1,2,3-triol (PubChem CID 158214514) has the molecular formula C20H28O10 and a molecular weight of 428.43 g/mol. Its IUPAC name is [4-hydroxy-6-(2-methylprop-2-enoyloxy)-3,7-dioxonona-1,8-dien-5-yl] 2-methylprop-2-enoate;propane-1,2,3-triol.

Molecular Properties

Compound Name[4-hydroxy-6-(2-methylprop-2-enoyloxy)-3,7-dioxonona-1,8-dien-5-yl] 2-methylprop-2-enoate;propane-1,2,3-triol
PubChem CID158214514
Molecular FormulaC20H28O10
Molecular Weight428.43 g/mol
Exact Mass428.17
IUPAC Name[4-hydroxy-6-(2-methylprop-2-enoyloxy)-3,7-dioxonona-1,8-dien-5-yl] 2-methylprop-2-enoate;propane-1,2,3-triol
SMILESC=CC(=O)C(O)C(OC(=O)C(=C)C)C(OC(=O)C(=C)C)C(=O)C=C.OCC(O)CO
InChIInChI=1S/C17H20O7.C3H8O3/c1-7-11(18)13(20)15(24-17(22)10(5)6)14(12(19)8-2)23-16(21)9(3)4;4-1-3(6)2-5/h7-8,13-15,20H,1-3,5H2,4,6H3;3-6H,1-2H2
InChIKeyGCMDTSLZOBPPCC-UHFFFAOYSA-N
XLogP-0.83
TPSA167.66 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.43
LogP ≤ 5-0.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(1,2-Dihydroxy-5-methyl-4-oxohex-5-en-3-yl) 2-methylprop-2-enoate
CID 88712972
(2,3-Dihydroxy-4-oxohex-5-enyl) 2-methylprop-2-enoate
CID 138683493
(1,2,3-Trihydroxy-5-methyl-4-oxo-3-prop-2-enoyloxyhex-5-en-2-yl) prop-2-enoate
CID 139709315
(1,2,3-Trihydroxy-5-methyl-4-oxohex-5-en-3-yl) prop-2-enoate
CID 139714981
(1,2,3-Trihydroxy-4-oxohex-5-en-3-yl) 2-methylprop-2-enoate
CID 140257956
Prop-2-enoyl 2-hydroxy-5-methyl-4-oxohex-5-enoate
CID 142740913
[2-Hydroxy-5-methyl-3-(2-methylpropoxy)-4-oxohex-5-enyl] prop-2-enoate
CID 154362646
Ethane-1,2-diol;[5-(2-methylprop-2-enoyloxy)-3,6-dioxoocta-1,7-dien-4-yl] 2-methylprop-2-enoate
CID 157071415
2-(2-Prop-2-enoyloxyethoxy)ethyl prop-2-enoate;4,5,6-trihydroxynona-1,8-diene-3,7-dione
CID 159883883
(5,6-Dihydroxy-3-oxohept-1-en-4-yl) prop-2-enoate
CID 174494167
[4-Hydroxy-6-(2-methylprop-2-enoyloxy)-3,7-dioxonona-1,8-dien-5-yl] 2-methylprop-2-enoate
CID 158214515

Frequently Asked Questions

What is the IUPAC name of [4-hydroxy-6-(2-methylprop-2-enoyloxy)-3,7-dioxonona-1,8-dien-5-yl] 2-methylprop-2-enoate;propane-1,2,3-triol?
The IUPAC name of [4-hydroxy-6-(2-methylprop-2-enoyloxy)-3,7-dioxonona-1,8-dien-5-yl] 2-methylprop-2-enoate;propane-1,2,3-triol (CID 158214514) is [4-hydroxy-6-(2-methylprop-2-enoyloxy)-3,7-dioxonona-1,8-dien-5-yl] 2-methylprop-2-enoate;propane-1,2,3-triol.
What is the SMILES notation for [4-hydroxy-6-(2-methylprop-2-enoyloxy)-3,7-dioxonona-1,8-dien-5-yl] 2-methylprop-2-enoate;propane-1,2,3-triol?
The canonical SMILES for [4-hydroxy-6-(2-methylprop-2-enoyloxy)-3,7-dioxonona-1,8-dien-5-yl] 2-methylprop-2-enoate;propane-1,2,3-triol is C=CC(=O)C(O)C(OC(=O)C(=C)C)C(OC(=O)C(=C)C)C(=O)C=C.OCC(O)CO.
What is the InChIKey of [4-hydroxy-6-(2-methylprop-2-enoyloxy)-3,7-dioxonona-1,8-dien-5-yl] 2-methylprop-2-enoate;propane-1,2,3-triol?
The InChIKey is GCMDTSLZOBPPCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O7.C3H8O3/c1-7-11(18)13(20)15(24-17(22)10(5)6)14(12(19)8-2)23-16(21)9(3)4;4-1-3(6)2-5/h7-8,13-15,20H,1-3,5H2,4,6H3;3-6H,1-2H2.
What are the key properties of [4-hydroxy-6-(2-methylprop-2-enoyloxy)-3,7-dioxonona-1,8-dien-5-yl] 2-methylprop-2-enoate;propane-1,2,3-triol?
[4-hydroxy-6-(2-methylprop-2-enoyloxy)-3,7-dioxonona-1,8-dien-5-yl] 2-methylprop-2-enoate;propane-1,2,3-triol has a molecular weight of 428.43 g/mol, XLogP of -0.83, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hydroxy-6-(2-methylprop-2-enoyloxy)-3,7-dioxonona-1,8-dien-5-yl] 2-methylprop-2-enoate;propane-1,2,3-triol is sourced from PubChem (CID 158214514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).