Bis(2-ethylbutyl) 2,9-dimethyl-4,7-dioxo-3,8-dioxadec-5-enedioate

C22H36O8 — CID 5977862

IUPACbis[1-(2-ethylbutoxy)-1-oxopropan-2-yl] (E)-but-2-enedioate
SMILESCCC(CC)COC(=O)C(C)OC(=O)/C=C/C(=O)OC(C)C(=O)OCC(CC)CC
InChIInChI=1S/C22H36O8/c1-7-17(8-2)13-27-21(25)15(5)29-19(23)11-12-20(24)30-16(6)22(26)28-14-18(9-3)10-4/h11-12,15-18H,7-10,13-14H2,1-6H3/b12-11+
InChIKeyJDNFHJFHGNMHFC-VAWYXSNFSA-N
MW428.50 g/mol
LogP4.90
Rot. Bonds18

About Bis(2-ethylbutyl) 2,9-dimethyl-4,7-dioxo-3,8-dioxadec-5-enedioate

Bis(2-ethylbutyl) 2,9-dimethyl-4,7-dioxo-3,8-dioxadec-5-enedioate (PubChem CID 5977862) has the molecular formula C22H36O8 and a molecular weight of 428.50 g/mol. Its IUPAC name is bis[1-(2-ethylbutoxy)-1-oxopropan-2-yl] (E)-but-2-enedioate.

Molecular Properties

Compound NameBis(2-ethylbutyl) 2,9-dimethyl-4,7-dioxo-3,8-dioxadec-5-enedioate
PubChem CID5977862
Molecular FormulaC22H36O8
Molecular Weight428.50 g/mol
Exact Mass428.24
IUPAC Namebis[1-(2-ethylbutoxy)-1-oxopropan-2-yl] (E)-but-2-enedioate
SMILESCCC(CC)COC(=O)C(C)OC(=O)/C=C/C(=O)OC(C)C(=O)OCC(CC)CC
InChIInChI=1S/C22H36O8/c1-7-17(8-2)13-27-21(25)15(5)29-19(23)11-12-20(24)30-16(6)22(26)28-14-18(9-3)10-4/h11-12,15-18H,7-10,13-14H2,1-6H3/b12-11+
InChIKeyJDNFHJFHGNMHFC-VAWYXSNFSA-N
XLogP4.90
TPSA105.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms30
Complexity526

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.50
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze Bis(2-ethylbutyl) 2,9-dimethyl-4,7-dioxo-3,8-dioxadec-5-enedioate with MolForge

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Related Compounds

cis-But-2-enedioic acid bis-(1-ethoxycarbonyl-ethyl) ester
CID 5385493
Maleic acid bis[1-(butyloxycarbonyl)-ethyl] ester
CID 5385497
Maleic acid 1-butoxycarbonyl-ethyl ester butyl ester
CID 54598924
(-)-Bis[(S)-1-(ethoxycarbonyl)ethyl] fumarate
CID 11109863
bis[1-(2-ethylhexoxy)-1-oxopropan-2-yl] (Z)-but-2-enedioate
CID 5385499
cis-But-2-enedioic acid bis-(1-isobutoxycarbonyl-ethyl) ester
CID 5385496
(-)-Bis(S)-1-(ethoxycarbonyl)ethyl fumarate
CID 347505
bis(1-methoxy-1-oxopropan-2-yl) (E)-but-2-enedioate
CID 14382833
bis[1-(2-methylpropoxy)-1-oxopropan-2-yl] (E)-but-2-enedioate
CID 5872509
4-O-(1-butoxy-1-oxopropan-2-yl) 1-O-butyl (E)-but-2-enedioate
CID 5958651
bis(1-ethoxy-1-oxopropan-2-yl) (E)-but-2-enedioate
CID 6069346
bis(1-butoxy-1-oxopropan-2-yl) (E)-but-2-enedioate
CID 6294449

Frequently Asked Questions

What is the IUPAC name of Bis(2-ethylbutyl) 2,9-dimethyl-4,7-dioxo-3,8-dioxadec-5-enedioate?
The IUPAC name of Bis(2-ethylbutyl) 2,9-dimethyl-4,7-dioxo-3,8-dioxadec-5-enedioate (CID 5977862) is bis[1-(2-ethylbutoxy)-1-oxopropan-2-yl] (E)-but-2-enedioate.
What is the SMILES notation for Bis(2-ethylbutyl) 2,9-dimethyl-4,7-dioxo-3,8-dioxadec-5-enedioate?
The canonical SMILES for Bis(2-ethylbutyl) 2,9-dimethyl-4,7-dioxo-3,8-dioxadec-5-enedioate is CCC(CC)COC(=O)C(C)OC(=O)/C=C/C(=O)OC(C)C(=O)OCC(CC)CC.
What is the InChIKey of Bis(2-ethylbutyl) 2,9-dimethyl-4,7-dioxo-3,8-dioxadec-5-enedioate?
The InChIKey is JDNFHJFHGNMHFC-VAWYXSNFSA-N. The full InChI is InChI=1S/C22H36O8/c1-7-17(8-2)13-27-21(25)15(5)29-19(23)11-12-20(24)30-16(6)22(26)28-14-18(9-3)10-4/h11-12,15-18H,7-10,13-14H2,1-6H3/b12-11+.
What are the key properties of Bis(2-ethylbutyl) 2,9-dimethyl-4,7-dioxo-3,8-dioxadec-5-enedioate?
Bis(2-ethylbutyl) 2,9-dimethyl-4,7-dioxo-3,8-dioxadec-5-enedioate has a molecular weight of 428.50 g/mol, XLogP of 4.90, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for Bis(2-ethylbutyl) 2,9-dimethyl-4,7-dioxo-3,8-dioxadec-5-enedioate is sourced from PubChem (CID 5977862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).