bis(2-ethylhexyl) but-2-enedioate;ethenyl acetate

C24H42O6 — CID 158164701

IUPACbis(2-ethylhexyl) but-2-enedioate;ethenyl acetate
SMILESC=COC(C)=O.CCCCC(CC)COC(=O)C=CC(=O)OCC(CC)CCCC
InChIInChI=1S/C20H36O4.C4H6O2/c1-5-9-11-17(7-3)15-23-19(21)13-14-20(22)24-16-18(8-4)12-10-6-2;1-3-6-4(2)5/h13-14,17-18H,5-12,15-16H2,1-4H3;3H,1H2,2H3
InChIKeyFWRVKEHZGSBNOL-UHFFFAOYSA-N
MW426.59 g/mol
LogP5.75
Rot. Bonds15

About bis(2-ethylhexyl) but-2-enedioate;ethenyl acetate

bis(2-ethylhexyl) but-2-enedioate;ethenyl acetate (PubChem CID 158164701) has the molecular formula C24H42O6 and a molecular weight of 426.59 g/mol. Its IUPAC name is bis(2-ethylhexyl) but-2-enedioate;ethenyl acetate.

Molecular Properties

Compound Namebis(2-ethylhexyl) but-2-enedioate;ethenyl acetate
PubChem CID158164701
Molecular FormulaC24H42O6
Molecular Weight426.59 g/mol
Exact Mass426.30
IUPAC Namebis(2-ethylhexyl) but-2-enedioate;ethenyl acetate
SMILESC=COC(C)=O.CCCCC(CC)COC(=O)C=CC(=O)OCC(CC)CCCC
InChIInChI=1S/C20H36O4.C4H6O2/c1-5-9-11-17(7-3)15-23-19(21)13-14-20(22)24-16-18(8-4)12-10-6-2;1-3-6-4(2)5/h13-14,17-18H,5-12,15-16H2,1-4H3;3H,1H2,2H3
InChIKeyFWRVKEHZGSBNOL-UHFFFAOYSA-N
XLogP5.75
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.59
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

ethenyl acetate;2-ethylhexyl prop-2-enoate;prop-2-enamide
CID 6453924
1-O-[(2S)-2-ethylhexyl] 4-O-[(2R)-2-ethylhexyl] (E)-but-2-enedioate
CID 42587879
ethenyl acetate;2-ethylhexyl prop-2-enoate;methyl prop-2-enoate;prop-2-enoic acid
CID 170852324
[(2S)-2-ethylhexyl] prop-2-enoate
CID 6994086
2-ethylhexyl 4-amino-4-oxobut-2-enoate
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2-ethylhexyl 3-sulfanylprop-2-enoate
CID 175439862
(Z)-4-[(Z)-4-(2-ethylhexoxy)-4-oxobut-2-enoyl]oxy-4-oxobut-2-enoic acid
CID 174444791
bis(2-ethylpentyl) (Z)-but-2-enedioate
CID 171777570
bis(2-ethylhexyl) but-2-enedioate;dioctyltin
CID 158942844
2-ethylhexyl octadec-2-enoate
CID 91463457
acetic acid;2-ethylhexyl acetate
CID 159619780
4-butoxy-4-oxobut-2-enoic acid;ethenyl acetate
CID 173368296

Frequently Asked Questions

What is the IUPAC name of bis(2-ethylhexyl) but-2-enedioate;ethenyl acetate?
The IUPAC name of bis(2-ethylhexyl) but-2-enedioate;ethenyl acetate (CID 158164701) is bis(2-ethylhexyl) but-2-enedioate;ethenyl acetate.
What is the SMILES notation for bis(2-ethylhexyl) but-2-enedioate;ethenyl acetate?
The canonical SMILES for bis(2-ethylhexyl) but-2-enedioate;ethenyl acetate is C=COC(C)=O.CCCCC(CC)COC(=O)C=CC(=O)OCC(CC)CCCC.
What is the InChIKey of bis(2-ethylhexyl) but-2-enedioate;ethenyl acetate?
The InChIKey is FWRVKEHZGSBNOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O4.C4H6O2/c1-5-9-11-17(7-3)15-23-19(21)13-14-20(22)24-16-18(8-4)12-10-6-2;1-3-6-4(2)5/h13-14,17-18H,5-12,15-16H2,1-4H3;3H,1H2,2H3.
What are the key properties of bis(2-ethylhexyl) but-2-enedioate;ethenyl acetate?
bis(2-ethylhexyl) but-2-enedioate;ethenyl acetate has a molecular weight of 426.59 g/mol, XLogP of 5.75, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-ethylhexyl) but-2-enedioate;ethenyl acetate is sourced from PubChem (CID 158164701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).