bis(buta-1,3-dien-2-yl prop-2-enoate);N-ethenylprop-2-enamide;heptakis(ethenyl prop-2-enoate);bis(methyl prop-2-enoate)

C62H77NO23 — CID 165050796

IUPACbis(buta-1,3-dien-2-yl prop-2-enoate);N-ethenylprop-2-enamide;heptakis(ethenyl prop-2-enoate);bis(methyl prop-2-enoate)
SMILESC=CC(=C)OC(=O)C=C.C=CC(=C)OC(=O)C=C.C=CC(=O)OC.C=CC(=O)OC.C=CNC(=O)C=C.C=COC(=O)C=C.C=COC(=O)C=C.C=COC(=O)C=C.C=COC(=O)C=C.C=COC(=O)C=C.C=COC(=O)C=C.C=COC(=O)C=C
InChIInChI=1S/2C7H8O2.C5H7NO.7C5H6O2.2C4H6O2/c2*1-4-6(3)9-7(8)5-2;1-3-5(7)6-4-2;7*1-3-5(6)7-4-2;2*1-3-4(5)6-2/h2*4-5H,1-3H2;3-4H,1-2H2,(H,6,7);7*3-4H,1-2H2;2*3H,1H2,2H3
InChIKeyPPXQRFABBYGQKU-UHFFFAOYSA-N
MW1204.28 g/mol
LogP9.97
Rot. Bonds24

About bis(buta-1,3-dien-2-yl prop-2-enoate);N-ethenylprop-2-enamide;heptakis(ethenyl prop-2-enoate);bis(methyl prop-2-enoate)

bis(buta-1,3-dien-2-yl prop-2-enoate);N-ethenylprop-2-enamide;heptakis(ethenyl prop-2-enoate);bis(methyl prop-2-enoate) (PubChem CID 165050796) has the molecular formula C62H77NO23 and a molecular weight of 1204.28 g/mol. Its IUPAC name is bis(buta-1,3-dien-2-yl prop-2-enoate);N-ethenylprop-2-enamide;heptakis(ethenyl prop-2-enoate);bis(methyl prop-2-enoate).

Molecular Properties

Compound Namebis(buta-1,3-dien-2-yl prop-2-enoate);N-ethenylprop-2-enamide;heptakis(ethenyl prop-2-enoate);bis(methyl prop-2-enoate)
PubChem CID165050796
Molecular FormulaC62H77NO23
Molecular Weight1204.28 g/mol
Exact Mass1203.49
IUPAC Namebis(buta-1,3-dien-2-yl prop-2-enoate);N-ethenylprop-2-enamide;heptakis(ethenyl prop-2-enoate);bis(methyl prop-2-enoate)
SMILESC=CC(=C)OC(=O)C=C.C=CC(=C)OC(=O)C=C.C=CC(=O)OC.C=CC(=O)OC.C=CNC(=O)C=C.C=COC(=O)C=C.C=COC(=O)C=C.C=COC(=O)C=C.C=COC(=O)C=C.C=COC(=O)C=C.C=COC(=O)C=C.C=COC(=O)C=C
InChIInChI=1S/2C7H8O2.C5H7NO.7C5H6O2.2C4H6O2/c2*1-4-6(3)9-7(8)5-2;1-3-5(7)6-4-2;7*1-3-5(6)7-4-2;2*1-3-4(5)6-2/h2*4-5H,1-3H2;3-4H,1-2H2,(H,6,7);7*3-4H,1-2H2;2*3H,1H2,2H3
InChIKeyPPXQRFABBYGQKU-UHFFFAOYSA-N
XLogP9.97
TPSA318.40 Ų
H-Bond Donors1
H-Bond Acceptors23
Rotatable Bonds24
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001204.28
LogP ≤ 59.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N-ethenylprop-2-enamide;octakis(ethenyl prop-2-enoate)
CID 160745155
N-methylmethanamine;methyl prop-2-enoate
CID 160519545
formaldehyde;bis(methyl prop-2-enoate)
CID 174834920
ethenoxyethene;methyl prop-2-enoate
CID 159119515
methyl prop-2-enoate;zinc;hydroiodide
CID 174920800
bis(methyl prop-2-enoate);propane
CID 160610529
ethenyl prop-2-enoate;urea
CID 146453811
dimethyltin;methyl prop-2-enoate
CID 174578648
nonakis(methyl prop-2-enoate);(prop-2-enenitrile)
CID 173438975
chloroethene;1,1-dichloroethene;methyl prop-2-enoate
CID 122698237
methyl prop-2-enoate;sulfuric acid
CID 174506127
diiodolead;methyl prop-2-enoate
CID 175762695

Frequently Asked Questions

What is the IUPAC name of bis(buta-1,3-dien-2-yl prop-2-enoate);N-ethenylprop-2-enamide;heptakis(ethenyl prop-2-enoate);bis(methyl prop-2-enoate)?
The IUPAC name of bis(buta-1,3-dien-2-yl prop-2-enoate);N-ethenylprop-2-enamide;heptakis(ethenyl prop-2-enoate);bis(methyl prop-2-enoate) (CID 165050796) is bis(buta-1,3-dien-2-yl prop-2-enoate);N-ethenylprop-2-enamide;heptakis(ethenyl prop-2-enoate);bis(methyl prop-2-enoate).
What is the SMILES notation for bis(buta-1,3-dien-2-yl prop-2-enoate);N-ethenylprop-2-enamide;heptakis(ethenyl prop-2-enoate);bis(methyl prop-2-enoate)?
The canonical SMILES for bis(buta-1,3-dien-2-yl prop-2-enoate);N-ethenylprop-2-enamide;heptakis(ethenyl prop-2-enoate);bis(methyl prop-2-enoate) is C=CC(=C)OC(=O)C=C.C=CC(=C)OC(=O)C=C.C=CC(=O)OC.C=CC(=O)OC.C=CNC(=O)C=C.C=COC(=O)C=C.C=COC(=O)C=C.C=COC(=O)C=C.C=COC(=O)C=C.C=COC(=O)C=C.C=COC(=O)C=C.C=COC(=O)C=C.
What is the InChIKey of bis(buta-1,3-dien-2-yl prop-2-enoate);N-ethenylprop-2-enamide;heptakis(ethenyl prop-2-enoate);bis(methyl prop-2-enoate)?
The InChIKey is PPXQRFABBYGQKU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H8O2.C5H7NO.7C5H6O2.2C4H6O2/c2*1-4-6(3)9-7(8)5-2;1-3-5(7)6-4-2;7*1-3-5(6)7-4-2;2*1-3-4(5)6-2/h2*4-5H,1-3H2;3-4H,1-2H2,(H,6,7);7*3-4H,1-2H2;2*3H,1H2,2H3.
What are the key properties of bis(buta-1,3-dien-2-yl prop-2-enoate);N-ethenylprop-2-enamide;heptakis(ethenyl prop-2-enoate);bis(methyl prop-2-enoate)?
bis(buta-1,3-dien-2-yl prop-2-enoate);N-ethenylprop-2-enamide;heptakis(ethenyl prop-2-enoate);bis(methyl prop-2-enoate) has a molecular weight of 1204.28 g/mol, XLogP of 9.97, 24 rotatable bonds, 1 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for bis(buta-1,3-dien-2-yl prop-2-enoate);N-ethenylprop-2-enamide;heptakis(ethenyl prop-2-enoate);bis(methyl prop-2-enoate) is sourced from PubChem (CID 165050796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).