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

C18H24O9 — CID 161280630

IUPACethane-1,2-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.OCCO
InChIInChI=1S/C16H18O7.C2H6O2/c1-5-12(17)16(13(18)6-2,23-15(20)8-4)11-21-9-10-22-14(19)7-3;3-1-2-4/h5-8H,1-4,9-11H2;3-4H,1-2H2
InChIKeyVFAMXHWLWZSHAR-UHFFFAOYSA-N
MW384.38 g/mol
LogP-0.32
Rot. Bonds13

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

ethane-1,2-diol;2-(3-oxo-2-prop-2-enoyl-2-prop-2-enoyloxypent-4-enoxy)ethyl prop-2-enoate (PubChem CID 161280630) has the molecular formula C18H24O9 and a molecular weight of 384.38 g/mol. Its IUPAC name is ethane-1,2-diol;2-(3-oxo-2-prop-2-enoyl-2-prop-2-enoyloxypent-4-enoxy)ethyl prop-2-enoate.

Molecular Properties

Compound Nameethane-1,2-diol;2-(3-oxo-2-prop-2-enoyl-2-prop-2-enoyloxypent-4-enoxy)ethyl prop-2-enoate
PubChem CID161280630
Molecular FormulaC18H24O9
Molecular Weight384.38 g/mol
Exact Mass384.14
IUPAC Nameethane-1,2-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.OCCO
InChIInChI=1S/C16H18O7.C2H6O2/c1-5-12(17)16(13(18)6-2,23-15(20)8-4)11-21-9-10-22-14(19)7-3;3-1-2-4/h5-8H,1-4,9-11H2;3-4H,1-2H2
InChIKeyVFAMXHWLWZSHAR-UHFFFAOYSA-N
XLogP-0.32
TPSA136.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.38
LogP ≤ 5-0.32
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-Hydroxyethoxy)ethyl [4-(2-hydroxyethoxymethyl)-3,5-dioxohepta-1,6-dien-4-yl] carbonate
CID 88105970
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
Butane-1,4-diol;2-(3-oxo-2-prop-2-enoyl-2-prop-2-enoyloxypent-4-enoxy)ethyl prop-2-enoate
CID 161125438
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 ethane-1,2-diol;2-(3-oxo-2-prop-2-enoyl-2-prop-2-enoyloxypent-4-enoxy)ethyl prop-2-enoate?
The IUPAC name of ethane-1,2-diol;2-(3-oxo-2-prop-2-enoyl-2-prop-2-enoyloxypent-4-enoxy)ethyl prop-2-enoate (CID 161280630) is ethane-1,2-diol;2-(3-oxo-2-prop-2-enoyl-2-prop-2-enoyloxypent-4-enoxy)ethyl prop-2-enoate.
What is the SMILES notation for ethane-1,2-diol;2-(3-oxo-2-prop-2-enoyl-2-prop-2-enoyloxypent-4-enoxy)ethyl prop-2-enoate?
The canonical SMILES for ethane-1,2-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.OCCO.
What is the InChIKey of ethane-1,2-diol;2-(3-oxo-2-prop-2-enoyl-2-prop-2-enoyloxypent-4-enoxy)ethyl prop-2-enoate?
The InChIKey is VFAMXHWLWZSHAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O7.C2H6O2/c1-5-12(17)16(13(18)6-2,23-15(20)8-4)11-21-9-10-22-14(19)7-3;3-1-2-4/h5-8H,1-4,9-11H2;3-4H,1-2H2.
What are the key properties of ethane-1,2-diol;2-(3-oxo-2-prop-2-enoyl-2-prop-2-enoyloxypent-4-enoxy)ethyl prop-2-enoate?
ethane-1,2-diol;2-(3-oxo-2-prop-2-enoyl-2-prop-2-enoyloxypent-4-enoxy)ethyl prop-2-enoate has a molecular weight of 384.38 g/mol, XLogP of -0.32, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethane-1,2-diol;2-(3-oxo-2-prop-2-enoyl-2-prop-2-enoyloxypent-4-enoxy)ethyl prop-2-enoate is sourced from PubChem (CID 161280630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).