ethenyl acetate;2-ethylhexyl prop-2-enoate;methyl prop-2-enoate;prop-2-enoic acid

C22H36O8 — CID 170852324

IUPACethenyl acetate;2-ethylhexyl prop-2-enoate;methyl prop-2-enoate;prop-2-enoic acid
SMILESC=CC(=O)O.C=CC(=O)OC.C=CC(=O)OCC(CC)CCCC.C=COC(C)=O
InChIInChI=1S/C11H20O2.2C4H6O2.C3H4O2/c1-4-7-8-10(5-2)9-13-11(12)6-3;1-3-4(5)6-2;1-3-6-4(2)5;1-2-3(4)5/h6,10H,3-5,7-9H2,1-2H3;2*3H,1H2,2H3;2H,1H2,(H,4,5)
InChIKeyJUWPBCSBRXWCBU-UHFFFAOYSA-N
MW428.52 g/mol
LogP4.23
Rot. Bonds10

About ethenyl acetate;2-ethylhexyl prop-2-enoate;methyl prop-2-enoate;prop-2-enoic acid

ethenyl acetate;2-ethylhexyl prop-2-enoate;methyl prop-2-enoate;prop-2-enoic acid (PubChem CID 170852324) has the molecular formula C22H36O8 and a molecular weight of 428.52 g/mol. Its IUPAC name is ethenyl acetate;2-ethylhexyl prop-2-enoate;methyl prop-2-enoate;prop-2-enoic acid.

Molecular Properties

Compound Nameethenyl acetate;2-ethylhexyl prop-2-enoate;methyl prop-2-enoate;prop-2-enoic acid
PubChem CID170852324
Molecular FormulaC22H36O8
Molecular Weight428.52 g/mol
Exact Mass428.24
IUPAC Nameethenyl acetate;2-ethylhexyl prop-2-enoate;methyl prop-2-enoate;prop-2-enoic acid
SMILESC=CC(=O)O.C=CC(=O)OC.C=CC(=O)OCC(CC)CCCC.C=COC(C)=O
InChIInChI=1S/C11H20O2.2C4H6O2.C3H4O2/c1-4-7-8-10(5-2)9-13-11(12)6-3;1-3-4(5)6-2;1-3-6-4(2)5;1-2-3(4)5/h6,10H,3-5,7-9H2,1-2H3;2*3H,1H2,2H3;2H,1H2,(H,4,5)
InChIKeyJUWPBCSBRXWCBU-UHFFFAOYSA-N
XLogP4.23
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.52
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

Di-2-ethylhexyl maleate
CID 5365125
2-Ethylhexyl fumarate
CID 5370325
Mono(2-ethylhexyl) maleate
CID 5365056
2-Propenoic acid, butyl ester, polymer with 2-ethylhexyl 2-propenoate
CID 168597
Bis(2-ethylhexyl) but-2-enedioate
CID 8876
Prop-2-enoic acid--6-methylheptyl prop-2-enoate (1/1)
CID 165745
Prop-2-enoic acid--2-ethylhexyl prop-2-enoate (1/1)
CID 168301
4-(2-Ethylhexoxy)-4-oxobut-2-enoic acid
CID 61801
Ethenyl acetate;2-ethylhexyl prop-2-enoate
CID 168269
2-Ethylhexyl prop-2-enoate;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 168300
Butyl prop-2-enoate;ethenyl acetate;2-ethylhexyl prop-2-enoate
CID 168749
2-Ethylhexyl prop-2-enoate;methyl prop-2-enoate
CID 168820

Frequently Asked Questions

What is the IUPAC name of ethenyl acetate;2-ethylhexyl prop-2-enoate;methyl prop-2-enoate;prop-2-enoic acid?
The IUPAC name of ethenyl acetate;2-ethylhexyl prop-2-enoate;methyl prop-2-enoate;prop-2-enoic acid (CID 170852324) is ethenyl acetate;2-ethylhexyl prop-2-enoate;methyl prop-2-enoate;prop-2-enoic acid.
What is the SMILES notation for ethenyl acetate;2-ethylhexyl prop-2-enoate;methyl prop-2-enoate;prop-2-enoic acid?
The canonical SMILES for ethenyl acetate;2-ethylhexyl prop-2-enoate;methyl prop-2-enoate;prop-2-enoic acid is C=CC(=O)O.C=CC(=O)OC.C=CC(=O)OCC(CC)CCCC.C=COC(C)=O.
What is the InChIKey of ethenyl acetate;2-ethylhexyl prop-2-enoate;methyl prop-2-enoate;prop-2-enoic acid?
The InChIKey is JUWPBCSBRXWCBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2.2C4H6O2.C3H4O2/c1-4-7-8-10(5-2)9-13-11(12)6-3;1-3-4(5)6-2;1-3-6-4(2)5;1-2-3(4)5/h6,10H,3-5,7-9H2,1-2H3;2*3H,1H2,2H3;2H,1H2,(H,4,5).
What are the key properties of ethenyl acetate;2-ethylhexyl prop-2-enoate;methyl prop-2-enoate;prop-2-enoic acid?
ethenyl acetate;2-ethylhexyl prop-2-enoate;methyl prop-2-enoate;prop-2-enoic acid has a molecular weight of 428.52 g/mol, XLogP of 4.23, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethenyl acetate;2-ethylhexyl prop-2-enoate;methyl prop-2-enoate;prop-2-enoic acid is sourced from PubChem (CID 170852324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).