bis(2-methylpropyl) 2-(2,2-dimethylpropyl)-3-propylbut-2-enedioate

C20H36O4 — CID 123566634

IUPACbis(2-methylpropyl) 2-(2,2-dimethylpropyl)-3-propylbut-2-enedioate
SMILESCCCC(C(=O)OCC(C)C)=C(CC(C)(C)C)C(=O)OCC(C)C
InChIInChI=1S/C20H36O4/c1-9-10-16(18(21)23-12-14(2)3)17(11-20(6,7)8)19(22)24-13-15(4)5/h14-15H,9-13H2,1-8H3
InChIKeySNXFJHHPRPHQKW-UHFFFAOYSA-N
MW340.50 g/mol
LogP4.92
Rot. Bonds9

About bis(2-methylpropyl) 2-(2,2-dimethylpropyl)-3-propylbut-2-enedioate

bis(2-methylpropyl) 2-(2,2-dimethylpropyl)-3-propylbut-2-enedioate (PubChem CID 123566634) has the molecular formula C20H36O4 and a molecular weight of 340.50 g/mol. Its IUPAC name is bis(2-methylpropyl) 2-(2,2-dimethylpropyl)-3-propylbut-2-enedioate.

Molecular Properties

Compound Namebis(2-methylpropyl) 2-(2,2-dimethylpropyl)-3-propylbut-2-enedioate
PubChem CID123566634
Molecular FormulaC20H36O4
Molecular Weight340.50 g/mol
Exact Mass340.26
IUPAC Namebis(2-methylpropyl) 2-(2,2-dimethylpropyl)-3-propylbut-2-enedioate
SMILESCCCC(C(=O)OCC(C)C)=C(CC(C)(C)C)C(=O)OCC(C)C
InChIInChI=1S/C20H36O4/c1-9-10-16(18(21)23-12-14(2)3)17(11-20(6,7)8)19(22)24-13-15(4)5/h14-15H,9-13H2,1-8H3
InChIKeySNXFJHHPRPHQKW-UHFFFAOYSA-N
XLogP4.92
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.50
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis(2-methylpropyl) (Z)-2-(2,2-dimethylpropyl)-3-propylbut-2-enedioate
CID 88549153
bis(2-methylpropyl) 2-(2,2-dimethylpropyl)-3-octylbut-2-enedioate
CID 123228560
bis(2-methylpropyl) (Z)-2-decyl-3-(2,2-dimethylpropyl)but-2-enedioate
CID 88549632
bis(2-methylpropyl) (Z)-2-butyl-3-propylbut-2-enedioate
CID 88548937
bis(2-methylpropyl) 2-octyl-3-propylbut-2-enedioate
CID 123641476
bis(2-methylpropyl) (Z)-2,3-dipentylbut-2-enedioate
CID 22227592
bis(2-methylpropyl) (Z)-2,3-dihexylbut-2-enedioate
CID 88549415
bis(2-methylpropyl) (Z)-2-octyl-3-pentylbut-2-enedioate
CID 88548841
bis(2-methylpropyl) (Z)-2-butyl-3-hexylbut-2-enedioate
CID 88549378
dioctyl 2-decyl-3-(2,2-dimethylpropyl)but-2-enedioate
CID 173381301
2-[1-(2-methylpropoxy)-1-oxopropan-2-ylidene]hexanoic acid
CID 175563622
dioctyl 2-(2-methylpropyl)-3-propylbut-2-enedioate
CID 173381306

Frequently Asked Questions

What is the IUPAC name of bis(2-methylpropyl) 2-(2,2-dimethylpropyl)-3-propylbut-2-enedioate?
The IUPAC name of bis(2-methylpropyl) 2-(2,2-dimethylpropyl)-3-propylbut-2-enedioate (CID 123566634) is bis(2-methylpropyl) 2-(2,2-dimethylpropyl)-3-propylbut-2-enedioate.
What is the SMILES notation for bis(2-methylpropyl) 2-(2,2-dimethylpropyl)-3-propylbut-2-enedioate?
The canonical SMILES for bis(2-methylpropyl) 2-(2,2-dimethylpropyl)-3-propylbut-2-enedioate is CCCC(C(=O)OCC(C)C)=C(CC(C)(C)C)C(=O)OCC(C)C.
What is the InChIKey of bis(2-methylpropyl) 2-(2,2-dimethylpropyl)-3-propylbut-2-enedioate?
The InChIKey is SNXFJHHPRPHQKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O4/c1-9-10-16(18(21)23-12-14(2)3)17(11-20(6,7)8)19(22)24-13-15(4)5/h14-15H,9-13H2,1-8H3.
What are the key properties of bis(2-methylpropyl) 2-(2,2-dimethylpropyl)-3-propylbut-2-enedioate?
bis(2-methylpropyl) 2-(2,2-dimethylpropyl)-3-propylbut-2-enedioate has a molecular weight of 340.50 g/mol, XLogP of 4.92, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylpropyl) 2-(2,2-dimethylpropyl)-3-propylbut-2-enedioate is sourced from PubChem (CID 123566634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).