2-(2-hydroxypropoxy)propan-1-ol;(4-oxo-3-prop-2-enoyl-3-prop-2-enoyloxyhex-5-en-2-yl) prop-2-enoate

C21H30O9 — CID 160980894

IUPAC2-(2-hydroxypropoxy)propan-1-ol;(4-oxo-3-prop-2-enoyl-3-prop-2-enoyloxyhex-5-en-2-yl) prop-2-enoate
SMILESC=CC(=O)OC(C)C(OC(=O)C=C)(C(=O)C=C)C(=O)C=C.CC(O)COC(C)CO
InChIInChI=1S/C15H16O6.C6H14O3/c1-6-11(16)15(12(17)7-2,21-14(19)9-4)10(5)20-13(18)8-3;1-5(8)4-9-6(2)3-7/h6-10H,1-4H2,5H3;5-8H,3-4H2,1-2H3
InChIKeySZMPFWWGLVHJOG-UHFFFAOYSA-N
MW426.46 g/mol
LogP0.85
Rot. Bonds13

About 2-(2-hydroxypropoxy)propan-1-ol;(4-oxo-3-prop-2-enoyl-3-prop-2-enoyloxyhex-5-en-2-yl) prop-2-enoate

2-(2-hydroxypropoxy)propan-1-ol;(4-oxo-3-prop-2-enoyl-3-prop-2-enoyloxyhex-5-en-2-yl) prop-2-enoate (PubChem CID 160980894) has the molecular formula C21H30O9 and a molecular weight of 426.46 g/mol. Its IUPAC name is 2-(2-hydroxypropoxy)propan-1-ol;(4-oxo-3-prop-2-enoyl-3-prop-2-enoyloxyhex-5-en-2-yl) prop-2-enoate.

Molecular Properties

Compound Name2-(2-hydroxypropoxy)propan-1-ol;(4-oxo-3-prop-2-enoyl-3-prop-2-enoyloxyhex-5-en-2-yl) prop-2-enoate
PubChem CID160980894
Molecular FormulaC21H30O9
Molecular Weight426.46 g/mol
Exact Mass426.19
IUPAC Name2-(2-hydroxypropoxy)propan-1-ol;(4-oxo-3-prop-2-enoyl-3-prop-2-enoyloxyhex-5-en-2-yl) prop-2-enoate
SMILESC=CC(=O)OC(C)C(OC(=O)C=C)(C(=O)C=C)C(=O)C=C.CC(O)COC(C)CO
InChIInChI=1S/C15H16O6.C6H14O3/c1-6-11(16)15(12(17)7-2,21-14(19)9-4)10(5)20-13(18)8-3;1-5(8)4-9-6(2)3-7/h6-10H,1-4H2,5H3;5-8H,3-4H2,1-2H3
InChIKeySZMPFWWGLVHJOG-UHFFFAOYSA-N
XLogP0.85
TPSA136.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.46
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-Hydroxy-2-[2-(2-hydroxyethoxy)ethoxy]-4-oxo-3-prop-2-enoylhex-5-enoic acid
CID 87083208
[4-(1,2-Dihydroxyethyl)-3,5-dioxohepta-1,6-dien-4-yl] prop-2-enoate
CID 87639240
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-[2-(2-Hydroxyethoxy)ethoxy]ethoxy]ethanol;2-[2-[2-[2-(2-methylprop-2-enoyloxy)-3-oxo-2-prop-2-enoylpent-4-enoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 159875860
Butane-1,4-diol;2-(3-oxo-2-prop-2-enoyl-2-prop-2-enoyloxypent-4-enoxy)ethyl prop-2-enoate
CID 161125438
Ethane-1,2-diol;2-(3-oxo-2-prop-2-enoyl-2-prop-2-enoyloxypent-4-enoxy)ethyl prop-2-enoate
CID 161280630
Butane-1,3-diol;(4-oxo-3-prop-2-enoyl-3-prop-2-enoyloxyhex-5-en-2-yl) prop-2-enoate
CID 161612112
2-(3-Oxo-2-prop-2-enoyl-2-prop-2-enoyloxypent-4-enoxy)ethyl prop-2-enoate
CID 157178853
2-[2-[2-[2-(2-Methylprop-2-enoyloxy)-3-oxo-2-prop-2-enoylpent-4-enoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 159875861
(4-Oxo-3-prop-2-enoyl-3-prop-2-enoyloxyhex-5-en-2-yl) prop-2-enoate
CID 160980895

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxypropoxy)propan-1-ol;(4-oxo-3-prop-2-enoyl-3-prop-2-enoyloxyhex-5-en-2-yl) prop-2-enoate?
The IUPAC name of 2-(2-hydroxypropoxy)propan-1-ol;(4-oxo-3-prop-2-enoyl-3-prop-2-enoyloxyhex-5-en-2-yl) prop-2-enoate (CID 160980894) is 2-(2-hydroxypropoxy)propan-1-ol;(4-oxo-3-prop-2-enoyl-3-prop-2-enoyloxyhex-5-en-2-yl) prop-2-enoate.
What is the SMILES notation for 2-(2-hydroxypropoxy)propan-1-ol;(4-oxo-3-prop-2-enoyl-3-prop-2-enoyloxyhex-5-en-2-yl) prop-2-enoate?
The canonical SMILES for 2-(2-hydroxypropoxy)propan-1-ol;(4-oxo-3-prop-2-enoyl-3-prop-2-enoyloxyhex-5-en-2-yl) prop-2-enoate is C=CC(=O)OC(C)C(OC(=O)C=C)(C(=O)C=C)C(=O)C=C.CC(O)COC(C)CO.
What is the InChIKey of 2-(2-hydroxypropoxy)propan-1-ol;(4-oxo-3-prop-2-enoyl-3-prop-2-enoyloxyhex-5-en-2-yl) prop-2-enoate?
The InChIKey is SZMPFWWGLVHJOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O6.C6H14O3/c1-6-11(16)15(12(17)7-2,21-14(19)9-4)10(5)20-13(18)8-3;1-5(8)4-9-6(2)3-7/h6-10H,1-4H2,5H3;5-8H,3-4H2,1-2H3.
What are the key properties of 2-(2-hydroxypropoxy)propan-1-ol;(4-oxo-3-prop-2-enoyl-3-prop-2-enoyloxyhex-5-en-2-yl) prop-2-enoate?
2-(2-hydroxypropoxy)propan-1-ol;(4-oxo-3-prop-2-enoyl-3-prop-2-enoyloxyhex-5-en-2-yl) prop-2-enoate has a molecular weight of 426.46 g/mol, XLogP of 0.85, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxypropoxy)propan-1-ol;(4-oxo-3-prop-2-enoyl-3-prop-2-enoyloxyhex-5-en-2-yl) prop-2-enoate is sourced from PubChem (CID 160980894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).