bis(2-methylpropyl) 2-octyl-3-propylbut-2-enedioate

C23H42O4 — CID 123641476

IUPACbis(2-methylpropyl) 2-octyl-3-propylbut-2-enedioate
SMILESCCCCCCCCC(C(=O)OCC(C)C)=C(CCC)C(=O)OCC(C)C
InChIInChI=1S/C23H42O4/c1-7-9-10-11-12-13-15-21(23(25)27-17-19(5)6)20(14-8-2)22(24)26-16-18(3)4/h18-19H,7-17H2,1-6H3
InChIKeyJEOADAXYJOBLFV-UHFFFAOYSA-N
MW382.59 g/mol
LogP6.23
Rot. Bonds15

About bis(2-methylpropyl) 2-octyl-3-propylbut-2-enedioate

bis(2-methylpropyl) 2-octyl-3-propylbut-2-enedioate (PubChem CID 123641476) has the molecular formula C23H42O4 and a molecular weight of 382.59 g/mol. Its IUPAC name is bis(2-methylpropyl) 2-octyl-3-propylbut-2-enedioate.

Molecular Properties

Compound Namebis(2-methylpropyl) 2-octyl-3-propylbut-2-enedioate
PubChem CID123641476
Molecular FormulaC23H42O4
Molecular Weight382.59 g/mol
Exact Mass382.31
IUPAC Namebis(2-methylpropyl) 2-octyl-3-propylbut-2-enedioate
SMILESCCCCCCCCC(C(=O)OCC(C)C)=C(CCC)C(=O)OCC(C)C
InChIInChI=1S/C23H42O4/c1-7-9-10-11-12-13-15-21(23(25)27-17-19(5)6)20(14-8-2)22(24)26-16-18(3)4/h18-19H,7-17H2,1-6H3
InChIKeyJEOADAXYJOBLFV-UHFFFAOYSA-N
XLogP6.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.59
LogP ≤ 56.23
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'}

Analyze bis(2-methylpropyl) 2-octyl-3-propylbut-2-enedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
bis(2-methylpropyl) (Z)-2,3-dipentylbut-2-enedioate
CID 22227592
bis(2-methylpropyl) (Z)-2-butyl-3-propylbut-2-enedioate
CID 88548937
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
dioctyl (Z)-2-hexyl-3-propylbut-2-enedioate
CID 88548872
bis(2-methylpropyl) 2-(2,2-dimethylpropyl)-3-propylbut-2-enedioate
CID 123566634
diethyl (Z)-2-heptyl-3-pentylbut-2-enedioate
CID 88549280
dioctyl 2-(2-methylpropyl)-3-propylbut-2-enedioate
CID 173381306
2-O-(2-methylpropyl) 1-O-octadecyl oxalate
CID 6420713

Frequently Asked Questions

What is the IUPAC name of bis(2-methylpropyl) 2-octyl-3-propylbut-2-enedioate?
The IUPAC name of bis(2-methylpropyl) 2-octyl-3-propylbut-2-enedioate (CID 123641476) is bis(2-methylpropyl) 2-octyl-3-propylbut-2-enedioate.
What is the SMILES notation for bis(2-methylpropyl) 2-octyl-3-propylbut-2-enedioate?
The canonical SMILES for bis(2-methylpropyl) 2-octyl-3-propylbut-2-enedioate is CCCCCCCCC(C(=O)OCC(C)C)=C(CCC)C(=O)OCC(C)C.
What is the InChIKey of bis(2-methylpropyl) 2-octyl-3-propylbut-2-enedioate?
The InChIKey is JEOADAXYJOBLFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42O4/c1-7-9-10-11-12-13-15-21(23(25)27-17-19(5)6)20(14-8-2)22(24)26-16-18(3)4/h18-19H,7-17H2,1-6H3.
What are the key properties of bis(2-methylpropyl) 2-octyl-3-propylbut-2-enedioate?
bis(2-methylpropyl) 2-octyl-3-propylbut-2-enedioate has a molecular weight of 382.59 g/mol, XLogP of 6.23, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylpropyl) 2-octyl-3-propylbut-2-enedioate is sourced from PubChem (CID 123641476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).