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

C25H46O4 — CID 123228560

IUPACbis(2-methylpropyl) 2-(2,2-dimethylpropyl)-3-octylbut-2-enedioate
SMILESCCCCCCCCC(C(=O)OCC(C)C)=C(CC(C)(C)C)C(=O)OCC(C)C
InChIInChI=1S/C25H46O4/c1-9-10-11-12-13-14-15-21(23(26)28-17-19(2)3)22(16-25(6,7)8)24(27)29-18-20(4)5/h19-20H,9-18H2,1-8H3
InChIKeyLRESZXLNLGFXNB-UHFFFAOYSA-N
MW410.64 g/mol
LogP6.87
Rot. Bonds14

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

bis(2-methylpropyl) 2-(2,2-dimethylpropyl)-3-octylbut-2-enedioate (PubChem CID 123228560) has the molecular formula C25H46O4 and a molecular weight of 410.64 g/mol. Its IUPAC name is bis(2-methylpropyl) 2-(2,2-dimethylpropyl)-3-octylbut-2-enedioate.

Molecular Properties

Compound Namebis(2-methylpropyl) 2-(2,2-dimethylpropyl)-3-octylbut-2-enedioate
PubChem CID123228560
Molecular FormulaC25H46O4
Molecular Weight410.64 g/mol
Exact Mass410.34
IUPAC Namebis(2-methylpropyl) 2-(2,2-dimethylpropyl)-3-octylbut-2-enedioate
SMILESCCCCCCCCC(C(=O)OCC(C)C)=C(CC(C)(C)C)C(=O)OCC(C)C
InChIInChI=1S/C25H46O4/c1-9-10-11-12-13-14-15-21(23(26)28-17-19(2)3)22(16-25(6,7)8)24(27)29-18-20(4)5/h19-20H,9-18H2,1-8H3
InChIKeyLRESZXLNLGFXNB-UHFFFAOYSA-N
XLogP6.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.64
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis(2-methylpropyl) (Z)-2-decyl-3-(2,2-dimethylpropyl)but-2-enedioate
CID 88549632
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-(2,2-dimethylpropyl)-3-propylbut-2-enedioate
CID 88549153
bis(2-methylpropyl) 2-(2,2-dimethylpropyl)-3-propylbut-2-enedioate
CID 123566634
bis(2-methylpropyl) (Z)-2-butyl-3-hexylbut-2-enedioate
CID 88549378
bis(2-methylpropyl) (Z)-2,3-dipentylbut-2-enedioate
CID 22227592
bis(2-methylpropyl) 2-octyl-3-propylbut-2-enedioate
CID 123641476
dioctyl 2-decyl-3-(2,2-dimethylpropyl)but-2-enedioate
CID 173381301
bis(2-methylpropyl) (Z)-2-butyl-3-propylbut-2-enedioate
CID 88548937
diethyl (Z)-2-heptyl-3-pentylbut-2-enedioate
CID 88549280
2-O-(2-methylpropyl) 1-O-octadecyl oxalate
CID 6420713

Frequently Asked Questions

What is the IUPAC name of bis(2-methylpropyl) 2-(2,2-dimethylpropyl)-3-octylbut-2-enedioate?
The IUPAC name of bis(2-methylpropyl) 2-(2,2-dimethylpropyl)-3-octylbut-2-enedioate (CID 123228560) is bis(2-methylpropyl) 2-(2,2-dimethylpropyl)-3-octylbut-2-enedioate.
What is the SMILES notation for bis(2-methylpropyl) 2-(2,2-dimethylpropyl)-3-octylbut-2-enedioate?
The canonical SMILES for bis(2-methylpropyl) 2-(2,2-dimethylpropyl)-3-octylbut-2-enedioate is CCCCCCCCC(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-octylbut-2-enedioate?
The InChIKey is LRESZXLNLGFXNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H46O4/c1-9-10-11-12-13-14-15-21(23(26)28-17-19(2)3)22(16-25(6,7)8)24(27)29-18-20(4)5/h19-20H,9-18H2,1-8H3.
What are the key properties of bis(2-methylpropyl) 2-(2,2-dimethylpropyl)-3-octylbut-2-enedioate?
bis(2-methylpropyl) 2-(2,2-dimethylpropyl)-3-octylbut-2-enedioate has a molecular weight of 410.64 g/mol, XLogP of 6.87, 14 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-octylbut-2-enedioate is sourced from PubChem (CID 123228560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).