bis[(E)-2-ethylhex-2-enyl] (Z)-but-2-enedioate

C20H32O4 — CID 11013131

IUPACbis[(E)-2-ethylhex-2-enyl] (Z)-but-2-enedioate
SMILESCCC/C=C(\CC)COC(=O)/C=C\C(=O)OC/C(=C/CCC)CC
InChIInChI=1S/C20H32O4/c1-5-9-11-17(7-3)15-23-19(21)13-14-20(22)24-16-18(8-4)12-10-6-2/h11-14H,5-10,15-16H2,1-4H3/b14-13-,17-11+,18-12+
InChIKeyOBMWMPZDQAXGTG-SVGWTPQGSA-N
MW336.47 g/mol
LogP4.90
Rot. Bonds12

About bis[(E)-2-ethylhex-2-enyl] (Z)-but-2-enedioate

bis[(E)-2-ethylhex-2-enyl] (Z)-but-2-enedioate (PubChem CID 11013131) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is bis[(E)-2-ethylhex-2-enyl] (Z)-but-2-enedioate.

Molecular Properties

Compound Namebis[(E)-2-ethylhex-2-enyl] (Z)-but-2-enedioate
PubChem CID11013131
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Namebis[(E)-2-ethylhex-2-enyl] (Z)-but-2-enedioate
SMILESCCC/C=C(\CC)COC(=O)/C=C\C(=O)OC/C(=C/CCC)CC
InChIInChI=1S/C20H32O4/c1-5-9-11-17(7-3)15-23-19(21)13-14-20(22)24-16-18(8-4)12-10-6-2/h11-14H,5-10,15-16H2,1-4H3/b14-13-,17-11+,18-12+
InChIKeyOBMWMPZDQAXGTG-SVGWTPQGSA-N
XLogP4.90
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.47
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(E)-2-ethylhept-2-enyl] acetate
CID 88547384
bis[(E)-2-ethylhex-2-enyl] 2-[(E)-2-ethylhex-2-enoxy]butanedioate
CID 11005112
[(E)-2-ethylnon-2-enyl] acetate
CID 88547353
bis[(Z)-hex-2-enyl] (E)-but-2-enedioate
CID 24805711
bis(2-ethoxy-2-oxoethyl) (Z)-but-2-enedioate
CID 139903578
[(E)-3-(acetyloxymethyl)pent-2-enyl] acetate
CID 15254391
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
1-O-butyl 4-O-(2-oxopropyl) (Z)-but-2-enedioate
CID 139903648
bis[2-(ethylamino)-2-oxoethyl] (E)-but-2-enedioate
CID 35700508
diethyl (Z)-but-2-enedioate;ethanol
CID 161113311
(E)-2-ethylhex-2-enamide
CID 87982228
(E)-5-ethyldec-4-ene
CID 173194379

Frequently Asked Questions

What is the IUPAC name of bis[(E)-2-ethylhex-2-enyl] (Z)-but-2-enedioate?
The IUPAC name of bis[(E)-2-ethylhex-2-enyl] (Z)-but-2-enedioate (CID 11013131) is bis[(E)-2-ethylhex-2-enyl] (Z)-but-2-enedioate.
What is the SMILES notation for bis[(E)-2-ethylhex-2-enyl] (Z)-but-2-enedioate?
The canonical SMILES for bis[(E)-2-ethylhex-2-enyl] (Z)-but-2-enedioate is CCC/C=C(\CC)COC(=O)/C=C\C(=O)OC/C(=C/CCC)CC.
What is the InChIKey of bis[(E)-2-ethylhex-2-enyl] (Z)-but-2-enedioate?
The InChIKey is OBMWMPZDQAXGTG-SVGWTPQGSA-N. The full InChI is InChI=1S/C20H32O4/c1-5-9-11-17(7-3)15-23-19(21)13-14-20(22)24-16-18(8-4)12-10-6-2/h11-14H,5-10,15-16H2,1-4H3/b14-13-,17-11+,18-12+.
What are the key properties of bis[(E)-2-ethylhex-2-enyl] (Z)-but-2-enedioate?
bis[(E)-2-ethylhex-2-enyl] (Z)-but-2-enedioate has a molecular weight of 336.47 g/mol, XLogP of 4.90, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(E)-2-ethylhex-2-enyl] (Z)-but-2-enedioate is sourced from PubChem (CID 11013131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).