diethyl 2-butyl-3-propan-2-ylbut-2-enedioate

C15H26O4 — CID 123974904

IUPACdiethyl 2-butyl-3-propan-2-ylbut-2-enedioate
SMILESCCCCC(C(=O)OCC)=C(C(=O)OCC)C(C)C
InChIInChI=1S/C15H26O4/c1-6-9-10-12(14(16)18-7-2)13(11(4)5)15(17)19-8-3/h11H,6-10H2,1-5H3
InChIKeyKRAHBVAYBWIXGQ-UHFFFAOYSA-N
MW270.37 g/mol
LogP3.26
Rot. Bonds8

About diethyl 2-butyl-3-propan-2-ylbut-2-enedioate

diethyl 2-butyl-3-propan-2-ylbut-2-enedioate (PubChem CID 123974904) has the molecular formula C15H26O4 and a molecular weight of 270.37 g/mol. Its IUPAC name is diethyl 2-butyl-3-propan-2-ylbut-2-enedioate.

Molecular Properties

Compound Namediethyl 2-butyl-3-propan-2-ylbut-2-enedioate
PubChem CID123974904
Molecular FormulaC15H26O4
Molecular Weight270.37 g/mol
Exact Mass270.18
IUPAC Namediethyl 2-butyl-3-propan-2-ylbut-2-enedioate
SMILESCCCCC(C(=O)OCC)=C(C(=O)OCC)C(C)C
InChIInChI=1S/C15H26O4/c1-6-9-10-12(14(16)18-7-2)13(11(4)5)15(17)19-8-3/h11H,6-10H2,1-5H3
InChIKeyKRAHBVAYBWIXGQ-UHFFFAOYSA-N
XLogP3.26
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze diethyl 2-butyl-3-propan-2-ylbut-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

dipropyl (Z)-2-pentyl-3-propan-2-ylbut-2-enedioate
CID 88549482
diethyl (Z)-2,3-dibutylbut-2-enedioate;stannane
CID 173106859
dibutyl (Z)-2-decyl-3-propan-2-ylbut-2-enedioate
CID 88550673
ethyl 2-propan-2-ylidenehexanoate
CID 12572598
diethyl (Z)-2-heptyl-3-pentylbut-2-enedioate
CID 88549280
diethyl 2-(2-methylpropyl)-3-pentylbut-2-enedioate
CID 123724979
dimethyl 2-decyl-3-propan-2-ylbut-2-enedioate
CID 123455799
dibutyl (Z)-2-(2-methylpropyl)-3-propan-2-ylbut-2-enedioate
CID 88549827
bis(2-methylpropyl) (Z)-2-butyl-3-propylbut-2-enedioate
CID 88548937
dibutyl 2,3-di(propan-2-yl)but-2-enedioate
CID 123256400
diethyl 2,3-bis(3-aminopropyl)but-2-enedioate
CID 173178622
bis(2-methylpropyl) (Z)-2-butyl-3-hexylbut-2-enedioate
CID 88549378

Frequently Asked Questions

What is the IUPAC name of diethyl 2-butyl-3-propan-2-ylbut-2-enedioate?
The IUPAC name of diethyl 2-butyl-3-propan-2-ylbut-2-enedioate (CID 123974904) is diethyl 2-butyl-3-propan-2-ylbut-2-enedioate.
What is the SMILES notation for diethyl 2-butyl-3-propan-2-ylbut-2-enedioate?
The canonical SMILES for diethyl 2-butyl-3-propan-2-ylbut-2-enedioate is CCCCC(C(=O)OCC)=C(C(=O)OCC)C(C)C.
What is the InChIKey of diethyl 2-butyl-3-propan-2-ylbut-2-enedioate?
The InChIKey is KRAHBVAYBWIXGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O4/c1-6-9-10-12(14(16)18-7-2)13(11(4)5)15(17)19-8-3/h11H,6-10H2,1-5H3.
What are the key properties of diethyl 2-butyl-3-propan-2-ylbut-2-enedioate?
diethyl 2-butyl-3-propan-2-ylbut-2-enedioate has a molecular weight of 270.37 g/mol, XLogP of 3.26, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-butyl-3-propan-2-ylbut-2-enedioate is sourced from PubChem (CID 123974904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).