(Z)-2,3-dibutylbut-2-enedioate

C12H18O4-2 — CID 21225748

IUPAC(Z)-2,3-dibutylbut-2-enedioate
SMILESCCCC/C(C(=O)[O-])=C(\CCCC)C(=O)[O-]
InChIInChI=1S/C12H20O4/c1-3-5-7-9(11(13)14)10(12(15)16)8-6-4-2/h3-8H2,1-2H3,(H,13,14)(H,15,16)/p-2/b10-9-
InChIKeyDRTFPRNYUARGTQ-KTKRTIGZSA-L
MW226.27 g/mol
LogP0.16
Rot. Bonds8

About (Z)-2,3-dibutylbut-2-enedioate

(Z)-2,3-dibutylbut-2-enedioate (PubChem CID 21225748) has the molecular formula C12H18O4-2 and a molecular weight of 226.27 g/mol. Its IUPAC name is (Z)-2,3-dibutylbut-2-enedioate.

Molecular Properties

Compound Name(Z)-2,3-dibutylbut-2-enedioate
PubChem CID21225748
Molecular FormulaC12H18O4-2
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name(Z)-2,3-dibutylbut-2-enedioate
SMILESCCCC/C(C(=O)[O-])=C(\CCCC)C(=O)[O-]
InChIInChI=1S/C12H20O4/c1-3-5-7-9(11(13)14)10(12(15)16)8-6-4-2/h3-8H2,1-2H3,(H,13,14)(H,15,16)/p-2/b10-9-
InChIKeyDRTFPRNYUARGTQ-KTKRTIGZSA-L
XLogP0.16
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 50.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (Z)-2,3-dibutylbut-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

Frequently Asked Questions

What is the IUPAC name of (Z)-2,3-dibutylbut-2-enedioate?
The IUPAC name of (Z)-2,3-dibutylbut-2-enedioate (CID 21225748) is (Z)-2,3-dibutylbut-2-enedioate.
What is the SMILES notation for (Z)-2,3-dibutylbut-2-enedioate?
The canonical SMILES for (Z)-2,3-dibutylbut-2-enedioate is CCCC/C(C(=O)[O-])=C(\CCCC)C(=O)[O-].
What is the InChIKey of (Z)-2,3-dibutylbut-2-enedioate?
The InChIKey is DRTFPRNYUARGTQ-KTKRTIGZSA-L. The full InChI is InChI=1S/C12H20O4/c1-3-5-7-9(11(13)14)10(12(15)16)8-6-4-2/h3-8H2,1-2H3,(H,13,14)(H,15,16)/p-2/b10-9-.
What are the key properties of (Z)-2,3-dibutylbut-2-enedioate?
(Z)-2,3-dibutylbut-2-enedioate has a molecular weight of 226.27 g/mol, XLogP of 0.16, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2,3-dibutylbut-2-enedioate is sourced from PubChem (CID 21225748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).