2-cyclododecyl-3-[tri(cyclododecyl)methyl]but-2-enedioic acid

C53H94O4 — CID 69460941

IUPAC2-cyclododecyl-3-[tri(cyclododecyl)methyl]but-2-enedioic acid
SMILESO=C(O)C(=C(C(=O)O)C(C1CCCCCCCCCCC1)(C1CCCCCCCCCCC1)C1CCCCCCCCCCC1)C1CCCCCCCCCCC1
InChIInChI=1S/C53H94O4/c54-51(55)49(45-37-29-21-13-5-1-6-14-22-30-38-45)50(52(56)57)53(46-39-31-23-15-7-2-8-16-24-32-40-46,47-41-33-25-17-9-3-10-18-26-34-42-47)48-43-35-27-19-11-4-12-20-28-36-44-48/h45-48H,1-44H2,(H,54,55)(H,56,57)
InChIKeyWFIQYRYEHODYTJ-UHFFFAOYSA-N
MW795.33 g/mol
LogP17.12
Rot. Bonds7

About 2-cyclododecyl-3-[tri(cyclododecyl)methyl]but-2-enedioic acid

2-cyclododecyl-3-[tri(cyclododecyl)methyl]but-2-enedioic acid (PubChem CID 69460941) has the molecular formula C53H94O4 and a molecular weight of 795.33 g/mol. Its IUPAC name is 2-cyclododecyl-3-[tri(cyclododecyl)methyl]but-2-enedioic acid.

Molecular Properties

Compound Name2-cyclododecyl-3-[tri(cyclododecyl)methyl]but-2-enedioic acid
PubChem CID69460941
Molecular FormulaC53H94O4
Molecular Weight795.33 g/mol
Exact Mass794.72
IUPAC Name2-cyclododecyl-3-[tri(cyclododecyl)methyl]but-2-enedioic acid
SMILESO=C(O)C(=C(C(=O)O)C(C1CCCCCCCCCCC1)(C1CCCCCCCCCCC1)C1CCCCCCCCCCC1)C1CCCCCCCCCCC1
InChIInChI=1S/C53H94O4/c54-51(55)49(45-37-29-21-13-5-1-6-14-22-30-38-45)50(52(56)57)53(46-39-31-23-15-7-2-8-16-24-32-40-46,47-41-33-25-17-9-3-10-18-26-34-42-47)48-43-35-27-19-11-4-12-20-28-36-44-48/h45-48H,1-44H2,(H,54,55)(H,56,57)
InChIKeyWFIQYRYEHODYTJ-UHFFFAOYSA-N
XLogP17.12
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.33
LogP ≤ 517.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-cyclododecyl-3-[tri(cyclododecyl)methyl]but-2-enedioic acid?
The IUPAC name of 2-cyclododecyl-3-[tri(cyclododecyl)methyl]but-2-enedioic acid (CID 69460941) is 2-cyclododecyl-3-[tri(cyclododecyl)methyl]but-2-enedioic acid.
What is the SMILES notation for 2-cyclododecyl-3-[tri(cyclododecyl)methyl]but-2-enedioic acid?
The canonical SMILES for 2-cyclododecyl-3-[tri(cyclododecyl)methyl]but-2-enedioic acid is O=C(O)C(=C(C(=O)O)C(C1CCCCCCCCCCC1)(C1CCCCCCCCCCC1)C1CCCCCCCCCCC1)C1CCCCCCCCCCC1.
What is the InChIKey of 2-cyclododecyl-3-[tri(cyclododecyl)methyl]but-2-enedioic acid?
The InChIKey is WFIQYRYEHODYTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H94O4/c54-51(55)49(45-37-29-21-13-5-1-6-14-22-30-38-45)50(52(56)57)53(46-39-31-23-15-7-2-8-16-24-32-40-46,47-41-33-25-17-9-3-10-18-26-34-42-47)48-43-35-27-19-11-4-12-20-28-36-44-48/h45-48H,1-44H2,(H,54,55)(H,56,57).
What are the key properties of 2-cyclododecyl-3-[tri(cyclododecyl)methyl]but-2-enedioic acid?
2-cyclododecyl-3-[tri(cyclododecyl)methyl]but-2-enedioic acid has a molecular weight of 795.33 g/mol, XLogP of 17.12, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclododecyl-3-[tri(cyclododecyl)methyl]but-2-enedioic acid is sourced from PubChem (CID 69460941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).