2-(3-oxo-2-prop-2-enoyl-2-prop-2-enoyloxypent-4-enoxy)ethyl prop-2-enoate

C16H18O7 — CID 157178853

IUPAC2-(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
InChIInChI=1S/C16H18O7/c1-5-12(17)16(13(18)6-2,23-15(20)8-4)11-21-9-10-22-14(19)7-3/h5-8H,1-4,9-11H2
InChIKeyMCYPLYLMAIXGNT-UHFFFAOYSA-N
MW322.31 g/mol
LogP0.71
Rot. Bonds12

About 2-(3-oxo-2-prop-2-enoyl-2-prop-2-enoyloxypent-4-enoxy)ethyl prop-2-enoate

2-(3-oxo-2-prop-2-enoyl-2-prop-2-enoyloxypent-4-enoxy)ethyl prop-2-enoate (PubChem CID 157178853) has the molecular formula C16H18O7 and a molecular weight of 322.31 g/mol. Its IUPAC name is 2-(3-oxo-2-prop-2-enoyl-2-prop-2-enoyloxypent-4-enoxy)ethyl prop-2-enoate.

Molecular Properties

Compound Name2-(3-oxo-2-prop-2-enoyl-2-prop-2-enoyloxypent-4-enoxy)ethyl prop-2-enoate
PubChem CID157178853
Molecular FormulaC16H18O7
Molecular Weight322.31 g/mol
Exact Mass322.11
IUPAC Name2-(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
InChIInChI=1S/C16H18O7/c1-5-12(17)16(13(18)6-2,23-15(20)8-4)11-21-9-10-22-14(19)7-3/h5-8H,1-4,9-11H2
InChIKeyMCYPLYLMAIXGNT-UHFFFAOYSA-N
XLogP0.71
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.31
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

Ethyl 2-ethyl-2-methoxy-3-oxopent-4-enoate
CID 146164309
(3-Prop-2-enoyloxolan-3-yl) prop-2-enoate
CID 59772007
[3-Acetyl-4-(4-acetyl-4-acetyloxyhexa-1,5-dien-3-yl)oxyhexa-1,5-dien-3-yl] acetate
CID 88729508
[2-Methyl-4-(3-methyl-4-oxohex-5-en-3-yl)oxybutan-2-yl] prop-2-enoate
CID 89046806
1-(3-Methyl-4-oxohex-5-en-3-yl)oxypropan-2-yl prop-2-enoate
CID 89257354
[2-Methyl-1-(3-methyl-4-oxohex-5-en-3-yl)oxypropan-2-yl] prop-2-enoate
CID 123507151
2-(3-Methyl-4-oxohex-5-en-3-yl)oxyethyl butanoate
CID 132131404
[3-Ethyl-1-(3-methyl-4-oxohex-5-en-3-yl)oxypentan-3-yl] prop-2-enoate
CID 139548660
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
Ethane-1,2-diol;2-(3-oxo-2-prop-2-enoyl-2-prop-2-enoyloxypent-4-enoxy)ethyl prop-2-enoate
CID 161280630

Frequently Asked Questions

What is the IUPAC name of 2-(3-oxo-2-prop-2-enoyl-2-prop-2-enoyloxypent-4-enoxy)ethyl prop-2-enoate?
The IUPAC name of 2-(3-oxo-2-prop-2-enoyl-2-prop-2-enoyloxypent-4-enoxy)ethyl prop-2-enoate (CID 157178853) is 2-(3-oxo-2-prop-2-enoyl-2-prop-2-enoyloxypent-4-enoxy)ethyl prop-2-enoate.
What is the SMILES notation for 2-(3-oxo-2-prop-2-enoyl-2-prop-2-enoyloxypent-4-enoxy)ethyl prop-2-enoate?
The canonical SMILES for 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.
What is the InChIKey of 2-(3-oxo-2-prop-2-enoyl-2-prop-2-enoyloxypent-4-enoxy)ethyl prop-2-enoate?
The InChIKey is MCYPLYLMAIXGNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O7/c1-5-12(17)16(13(18)6-2,23-15(20)8-4)11-21-9-10-22-14(19)7-3/h5-8H,1-4,9-11H2.
What are the key properties of 2-(3-oxo-2-prop-2-enoyl-2-prop-2-enoyloxypent-4-enoxy)ethyl prop-2-enoate?
2-(3-oxo-2-prop-2-enoyl-2-prop-2-enoyloxypent-4-enoxy)ethyl prop-2-enoate has a molecular weight of 322.31 g/mol, XLogP of 0.71, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxo-2-prop-2-enoyl-2-prop-2-enoyloxypent-4-enoxy)ethyl prop-2-enoate is sourced from PubChem (CID 157178853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).