bis[(E)-2-ethylhex-2-enyl] 2-[(E)-2-ethylhex-2-enoxy]butanedioate

C28H48O5 — CID 11005112

IUPACbis[(E)-2-ethylhex-2-enyl] 2-[(E)-2-ethylhex-2-enoxy]butanedioate
SMILESCCC/C=C(\CC)COC(=O)CC(OC/C(=C/CCC)CC)C(=O)OC/C(=C/CCC)CC
InChIInChI=1S/C28H48O5/c1-7-13-16-23(10-4)20-31-26(28(30)33-22-25(12-6)18-15-9-3)19-27(29)32-21-24(11-5)17-14-8-2/h16-18,26H,7-15,19-22H2,1-6H3/b23-16+,24-17+,25-18+
InChIKeyYVHRXTVHVWARIM-RLSAKDBBSA-N
MW464.69 g/mol
LogP7.26
Rot. Bonds19

About bis[(E)-2-ethylhex-2-enyl] 2-[(E)-2-ethylhex-2-enoxy]butanedioate

bis[(E)-2-ethylhex-2-enyl] 2-[(E)-2-ethylhex-2-enoxy]butanedioate (PubChem CID 11005112) has the molecular formula C28H48O5 and a molecular weight of 464.69 g/mol. Its IUPAC name is bis[(E)-2-ethylhex-2-enyl] 2-[(E)-2-ethylhex-2-enoxy]butanedioate.

Molecular Properties

Compound Namebis[(E)-2-ethylhex-2-enyl] 2-[(E)-2-ethylhex-2-enoxy]butanedioate
PubChem CID11005112
Molecular FormulaC28H48O5
Molecular Weight464.69 g/mol
Exact Mass464.35
IUPAC Namebis[(E)-2-ethylhex-2-enyl] 2-[(E)-2-ethylhex-2-enoxy]butanedioate
SMILESCCC/C=C(\CC)COC(=O)CC(OC/C(=C/CCC)CC)C(=O)OC/C(=C/CCC)CC
InChIInChI=1S/C28H48O5/c1-7-13-16-23(10-4)20-31-26(28(30)33-22-25(12-6)18-15-9-3)19-27(29)32-21-24(11-5)17-14-8-2/h16-18,26H,7-15,19-22H2,1-6H3/b23-16+,24-17+,25-18+
InChIKeyYVHRXTVHVWARIM-RLSAKDBBSA-N
XLogP7.26
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.69
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

bis[(E)-2-ethylhex-2-enyl] (Z)-but-2-enedioate
CID 11013131
[(E)-2-ethylhept-2-enyl] acetate
CID 88547384
[(E)-2-ethylnon-2-enyl] acetate
CID 88547353
2-ethylbut-2-enyl propanoate
CID 90757213
(2E,4R,6E)-6-ethyl-2-iodo-4-methyldeca-2,6-diene
CID 11515038
[(E)-3-(acetyloxymethyl)pent-2-enyl] acetate
CID 15254391
[(2E,4E)-2,3-dimethylocta-2,4-dienyl] propanoate
CID 101282982
[(Z)-5-phenyl-2-propylpent-2-enyl] propanoate
CID 102043612
diethyl 2-propan-2-yloxybutanedioate
CID 139989245
(E)-5-ethyldec-4-ene
CID 173194379
[(Z)-2-ethylhex-2-enoyl] (Z)-2-ethylhex-2-enoate
CID 87703227
(E)-2-ethylhex-2-enamide
CID 87982228

Frequently Asked Questions

What is the IUPAC name of bis[(E)-2-ethylhex-2-enyl] 2-[(E)-2-ethylhex-2-enoxy]butanedioate?
The IUPAC name of bis[(E)-2-ethylhex-2-enyl] 2-[(E)-2-ethylhex-2-enoxy]butanedioate (CID 11005112) is bis[(E)-2-ethylhex-2-enyl] 2-[(E)-2-ethylhex-2-enoxy]butanedioate.
What is the SMILES notation for bis[(E)-2-ethylhex-2-enyl] 2-[(E)-2-ethylhex-2-enoxy]butanedioate?
The canonical SMILES for bis[(E)-2-ethylhex-2-enyl] 2-[(E)-2-ethylhex-2-enoxy]butanedioate is CCC/C=C(\CC)COC(=O)CC(OC/C(=C/CCC)CC)C(=O)OC/C(=C/CCC)CC.
What is the InChIKey of bis[(E)-2-ethylhex-2-enyl] 2-[(E)-2-ethylhex-2-enoxy]butanedioate?
The InChIKey is YVHRXTVHVWARIM-RLSAKDBBSA-N. The full InChI is InChI=1S/C28H48O5/c1-7-13-16-23(10-4)20-31-26(28(30)33-22-25(12-6)18-15-9-3)19-27(29)32-21-24(11-5)17-14-8-2/h16-18,26H,7-15,19-22H2,1-6H3/b23-16+,24-17+,25-18+.
What are the key properties of bis[(E)-2-ethylhex-2-enyl] 2-[(E)-2-ethylhex-2-enoxy]butanedioate?
bis[(E)-2-ethylhex-2-enyl] 2-[(E)-2-ethylhex-2-enoxy]butanedioate has a molecular weight of 464.69 g/mol, XLogP of 7.26, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(E)-2-ethylhex-2-enyl] 2-[(E)-2-ethylhex-2-enoxy]butanedioate is sourced from PubChem (CID 11005112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).