didodecyl (Z)-but-2-enedioate

C28H52O4 — CID 5354846

IUPACdidodecyl (Z)-but-2-enedioate
SMILESCCCCCCCCCCCCOC(=O)/C=C\C(=O)OCCCCCCCCCCCC
InChIInChI=1S/C28H52O4/c1-3-5-7-9-11-13-15-17-19-21-25-31-27(29)23-24-28(30)32-26-22-20-18-16-14-12-10-8-6-4-2/h23-24H,3-22,25-26H2,1-2H3/b24-23-
InChIKeyHEJZJSIRBLOWPD-VHXPQNKSSA-N
MW452.72 g/mol
LogP8.47
Rot. Bonds24

About didodecyl (Z)-but-2-enedioate

didodecyl (Z)-but-2-enedioate (PubChem CID 5354846) has the molecular formula C28H52O4 and a molecular weight of 452.72 g/mol. Its IUPAC name is didodecyl (Z)-but-2-enedioate.

Molecular Properties

Compound Namedidodecyl (Z)-but-2-enedioate
PubChem CID5354846
Molecular FormulaC28H52O4
Molecular Weight452.72 g/mol
Exact Mass452.39
IUPAC Namedidodecyl (Z)-but-2-enedioate
SMILESCCCCCCCCCCCCOC(=O)/C=C\C(=O)OCCCCCCCCCCCC
InChIInChI=1S/C28H52O4/c1-3-5-7-9-11-13-15-17-19-21-25-31-27(29)23-24-28(30)32-26-22-20-18-16-14-12-10-8-6-4-2/h23-24H,3-22,25-26H2,1-2H3/b24-23-
InChIKeyHEJZJSIRBLOWPD-VHXPQNKSSA-N
XLogP8.47
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.72
LogP ≤ 58.47
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 didodecyl (Z)-but-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

4-O-hexyl 1-O-pentyl (E)-but-2-enedioate
CID 91709768
dioctyl but-2-enedioate
CID 18011
dihexyl (Z)-but-2-enedioate
CID 5271573
diundecyl (Z)-but-2-enedioate
CID 5354455
4-O-decyl 1-O-heptyl (E)-but-2-enedioate
CID 91693346
CID 87328698
CID 87328698
dihexyl (Z)-but-2-enedioate;λ2-stannane
CID 174493424
1-O-butyl 4-O-octyl (E)-but-2-enedioate
CID 22719393
diheptyl but-2-enedioate;ethene
CID 173308008
(Z)-but-2-enedioic acid;dihexyl (Z)-but-2-enedioate
CID 162327532
heptyl (Z)-4-amino-4-oxobut-2-enoate
CID 139644348
ditetradecyl (Z)-but-2-enedioate;sulfuric acid
CID 87559442

Frequently Asked Questions

What is the IUPAC name of didodecyl (Z)-but-2-enedioate?
The IUPAC name of didodecyl (Z)-but-2-enedioate (CID 5354846) is didodecyl (Z)-but-2-enedioate.
What is the SMILES notation for didodecyl (Z)-but-2-enedioate?
The canonical SMILES for didodecyl (Z)-but-2-enedioate is CCCCCCCCCCCCOC(=O)/C=C\C(=O)OCCCCCCCCCCCC.
What is the InChIKey of didodecyl (Z)-but-2-enedioate?
The InChIKey is HEJZJSIRBLOWPD-VHXPQNKSSA-N. The full InChI is InChI=1S/C28H52O4/c1-3-5-7-9-11-13-15-17-19-21-25-31-27(29)23-24-28(30)32-26-22-20-18-16-14-12-10-8-6-4-2/h23-24H,3-22,25-26H2,1-2H3/b24-23-.
What are the key properties of didodecyl (Z)-but-2-enedioate?
didodecyl (Z)-but-2-enedioate has a molecular weight of 452.72 g/mol, XLogP of 8.47, 24 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for didodecyl (Z)-but-2-enedioate is sourced from PubChem (CID 5354846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).