didodecan-5-yl (E)-but-2-enedioate

C28H52O4 — CID 87334763

IUPACdidodecan-5-yl (E)-but-2-enedioate
SMILESCCCCCCCC(CCCC)OC(=O)/C=C/C(=O)OC(CCCC)CCCCCCC
InChIInChI=1S/C28H52O4/c1-5-9-13-15-17-21-25(19-11-7-3)31-27(29)23-24-28(30)32-26(20-12-8-4)22-18-16-14-10-6-2/h23-26H,5-22H2,1-4H3/b24-23+
InChIKeyQEEQFOLFUODRHK-WCWDXBQESA-N
MW452.72 g/mol
LogP8.47
Rot. Bonds22

About didodecan-5-yl (E)-but-2-enedioate

didodecan-5-yl (E)-but-2-enedioate (PubChem CID 87334763) has the molecular formula C28H52O4 and a molecular weight of 452.72 g/mol. Its IUPAC name is didodecan-5-yl (E)-but-2-enedioate.

Molecular Properties

Compound Namedidodecan-5-yl (E)-but-2-enedioate
PubChem CID87334763
Molecular FormulaC28H52O4
Molecular Weight452.72 g/mol
Exact Mass452.39
IUPAC Namedidodecan-5-yl (E)-but-2-enedioate
SMILESCCCCCCCC(CCCC)OC(=O)/C=C/C(=O)OC(CCCC)CCCCCCC
InChIInChI=1S/C28H52O4/c1-5-9-13-15-17-21-25(19-11-7-3)31-27(29)23-24-28(30)32-26(20-12-8-4)22-18-16-14-10-6-2/h23-26H,5-22H2,1-4H3/b24-23+
InChIKeyQEEQFOLFUODRHK-WCWDXBQESA-N
XLogP8.47
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
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 didodecan-5-yl (E)-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

(Z)-4-oxo-4-pentadecan-6-yloxybut-2-enoic acid
CID 88546152
(E)-4-decan-5-yloxy-4-oxobut-2-enoic acid
CID 22719389
4-octadecan-9-yloxy-4-oxobut-2-enoic acid
CID 54294336
(Z)-4-icosan-9-yloxy-4-oxobut-2-enoic acid
CID 122673358
dioctan-4-yl (E)-but-2-enedioate
CID 91734309
1-O-nonyl 4-O-octan-4-yl (E)-but-2-enedioate
CID 91735998
1-O-heptyl 4-O-octan-4-yl (E)-but-2-enedioate
CID 91732442
(Z)-4-(2-methyltetradecan-5-yloxy)-4-oxobut-2-enoic acid
CID 87993964
12-(3-carboxyprop-2-enoyloxy)octadecanoic acid
CID 54027120
tridecan-5-yl prop-2-enoate
CID 141073146
octadecan-6-yl prop-2-enoate
CID 91523695
heptadecan-8-yl prop-2-enoate
CID 121420657

Frequently Asked Questions

What is the IUPAC name of didodecan-5-yl (E)-but-2-enedioate?
The IUPAC name of didodecan-5-yl (E)-but-2-enedioate (CID 87334763) is didodecan-5-yl (E)-but-2-enedioate.
What is the SMILES notation for didodecan-5-yl (E)-but-2-enedioate?
The canonical SMILES for didodecan-5-yl (E)-but-2-enedioate is CCCCCCCC(CCCC)OC(=O)/C=C/C(=O)OC(CCCC)CCCCCCC.
What is the InChIKey of didodecan-5-yl (E)-but-2-enedioate?
The InChIKey is QEEQFOLFUODRHK-WCWDXBQESA-N. The full InChI is InChI=1S/C28H52O4/c1-5-9-13-15-17-21-25(19-11-7-3)31-27(29)23-24-28(30)32-26(20-12-8-4)22-18-16-14-10-6-2/h23-26H,5-22H2,1-4H3/b24-23+.
What are the key properties of didodecan-5-yl (E)-but-2-enedioate?
didodecan-5-yl (E)-but-2-enedioate has a molecular weight of 452.72 g/mol, XLogP of 8.47, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for didodecan-5-yl (E)-but-2-enedioate is sourced from PubChem (CID 87334763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).