butane-1,4-diol;2-(3-oxo-2-prop-2-enoyl-2-prop-2-enoyloxypent-4-enoxy)ethyl prop-2-enoate

C20H28O9 — CID 161125438

IUPACbutane-1,4-diol;2-(3-oxo-2-prop-2-enoyl-2-prop-2-enoyloxypent-4-enoxy)ethyl prop-2-enoate
SMILESC=CC(=O)OCCOCC(OC(=O)C=C)(C(=O)C=C)C(=O)C=C.OCCCCO
InChIInChI=1S/C16H18O7.C4H10O2/c1-5-12(17)16(13(18)6-2,23-15(20)8-4)11-21-9-10-22-14(19)7-3;5-3-1-2-4-6/h5-8H,1-4,9-11H2;5-6H,1-4H2
InChIKeyULMQFFLBUQAKHW-UHFFFAOYSA-N
MW412.44 g/mol
LogP0.46
Rot. Bonds15

About butane-1,4-diol;2-(3-oxo-2-prop-2-enoyl-2-prop-2-enoyloxypent-4-enoxy)ethyl prop-2-enoate

butane-1,4-diol;2-(3-oxo-2-prop-2-enoyl-2-prop-2-enoyloxypent-4-enoxy)ethyl prop-2-enoate (PubChem CID 161125438) has the molecular formula C20H28O9 and a molecular weight of 412.44 g/mol. Its IUPAC name is butane-1,4-diol;2-(3-oxo-2-prop-2-enoyl-2-prop-2-enoyloxypent-4-enoxy)ethyl prop-2-enoate.

Molecular Properties

Compound Namebutane-1,4-diol;2-(3-oxo-2-prop-2-enoyl-2-prop-2-enoyloxypent-4-enoxy)ethyl prop-2-enoate
PubChem CID161125438
Molecular FormulaC20H28O9
Molecular Weight412.44 g/mol
Exact Mass412.17
IUPAC Namebutane-1,4-diol;2-(3-oxo-2-prop-2-enoyl-2-prop-2-enoyloxypent-4-enoxy)ethyl prop-2-enoate
SMILESC=CC(=O)OCCOCC(OC(=O)C=C)(C(=O)C=C)C(=O)C=C.OCCCCO
InChIInChI=1S/C16H18O7.C4H10O2/c1-5-12(17)16(13(18)6-2,23-15(20)8-4)11-21-9-10-22-14(19)7-3;5-3-1-2-4-6/h5-8H,1-4,9-11H2;5-6H,1-4H2
InChIKeyULMQFFLBUQAKHW-UHFFFAOYSA-N
XLogP0.46
TPSA136.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[4-(1,2-Dihydroxyethyl)-3,5-dioxohepta-1,6-dien-4-yl] prop-2-enoate
CID 87639240
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
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
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 butane-1,4-diol;2-(3-oxo-2-prop-2-enoyl-2-prop-2-enoyloxypent-4-enoxy)ethyl prop-2-enoate?
The IUPAC name of butane-1,4-diol;2-(3-oxo-2-prop-2-enoyl-2-prop-2-enoyloxypent-4-enoxy)ethyl prop-2-enoate (CID 161125438) is butane-1,4-diol;2-(3-oxo-2-prop-2-enoyl-2-prop-2-enoyloxypent-4-enoxy)ethyl prop-2-enoate.
What is the SMILES notation for butane-1,4-diol;2-(3-oxo-2-prop-2-enoyl-2-prop-2-enoyloxypent-4-enoxy)ethyl prop-2-enoate?
The canonical SMILES for butane-1,4-diol;2-(3-oxo-2-prop-2-enoyl-2-prop-2-enoyloxypent-4-enoxy)ethyl prop-2-enoate is C=CC(=O)OCCOCC(OC(=O)C=C)(C(=O)C=C)C(=O)C=C.OCCCCO.
What is the InChIKey of butane-1,4-diol;2-(3-oxo-2-prop-2-enoyl-2-prop-2-enoyloxypent-4-enoxy)ethyl prop-2-enoate?
The InChIKey is ULMQFFLBUQAKHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O7.C4H10O2/c1-5-12(17)16(13(18)6-2,23-15(20)8-4)11-21-9-10-22-14(19)7-3;5-3-1-2-4-6/h5-8H,1-4,9-11H2;5-6H,1-4H2.
What are the key properties of butane-1,4-diol;2-(3-oxo-2-prop-2-enoyl-2-prop-2-enoyloxypent-4-enoxy)ethyl prop-2-enoate?
butane-1,4-diol;2-(3-oxo-2-prop-2-enoyl-2-prop-2-enoyloxypent-4-enoxy)ethyl prop-2-enoate has a molecular weight of 412.44 g/mol, XLogP of 0.46, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1,4-diol;2-(3-oxo-2-prop-2-enoyl-2-prop-2-enoyloxypent-4-enoxy)ethyl prop-2-enoate is sourced from PubChem (CID 161125438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).