3-cyclohexylpyrrole-2,5-dione;1-dodecylpyrrole-2,5-dione

C26H40N2O4 — CID 67422367

IUPAC3-cyclohexylpyrrole-2,5-dione;1-dodecylpyrrole-2,5-dione
SMILESCCCCCCCCCCCCN1C(=O)C=CC1=O.O=C1C=C(C2CCCCC2)C(=O)N1
InChIInChI=1S/C16H27NO2.C10H13NO2/c1-2-3-4-5-6-7-8-9-10-11-14-17-15(18)12-13-16(17)19;12-9-6-8(10(13)11-9)7-4-2-1-3-5-7/h12-13H,2-11,14H2,1H3;6-7H,1-5H2,(H,11,12,13)
InChIKeyRYCICLOMJNFSSM-UHFFFAOYSA-N
MW444.62 g/mol
LogP4.98
Rot. Bonds12

About 3-cyclohexylpyrrole-2,5-dione;1-dodecylpyrrole-2,5-dione

3-cyclohexylpyrrole-2,5-dione;1-dodecylpyrrole-2,5-dione (PubChem CID 67422367) has the molecular formula C26H40N2O4 and a molecular weight of 444.62 g/mol. Its IUPAC name is 3-cyclohexylpyrrole-2,5-dione;1-dodecylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-cyclohexylpyrrole-2,5-dione;1-dodecylpyrrole-2,5-dione
PubChem CID67422367
Molecular FormulaC26H40N2O4
Molecular Weight444.62 g/mol
Exact Mass444.30
IUPAC Name3-cyclohexylpyrrole-2,5-dione;1-dodecylpyrrole-2,5-dione
SMILESCCCCCCCCCCCCN1C(=O)C=CC1=O.O=C1C=C(C2CCCCC2)C(=O)N1
InChIInChI=1S/C16H27NO2.C10H13NO2/c1-2-3-4-5-6-7-8-9-10-11-14-17-15(18)12-13-16(17)19;12-9-6-8(10(13)11-9)7-4-2-1-3-5-7/h12-13H,2-11,14H2,1H3;6-7H,1-5H2,(H,11,12,13)
InChIKeyRYCICLOMJNFSSM-UHFFFAOYSA-N
XLogP4.98
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.62
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexylpyrrole-2,5-dione;1-dodecylpyrrole-2,5-dione?
The IUPAC name of 3-cyclohexylpyrrole-2,5-dione;1-dodecylpyrrole-2,5-dione (CID 67422367) is 3-cyclohexylpyrrole-2,5-dione;1-dodecylpyrrole-2,5-dione.
What is the SMILES notation for 3-cyclohexylpyrrole-2,5-dione;1-dodecylpyrrole-2,5-dione?
The canonical SMILES for 3-cyclohexylpyrrole-2,5-dione;1-dodecylpyrrole-2,5-dione is CCCCCCCCCCCCN1C(=O)C=CC1=O.O=C1C=C(C2CCCCC2)C(=O)N1.
What is the InChIKey of 3-cyclohexylpyrrole-2,5-dione;1-dodecylpyrrole-2,5-dione?
The InChIKey is RYCICLOMJNFSSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO2.C10H13NO2/c1-2-3-4-5-6-7-8-9-10-11-14-17-15(18)12-13-16(17)19;12-9-6-8(10(13)11-9)7-4-2-1-3-5-7/h12-13H,2-11,14H2,1H3;6-7H,1-5H2,(H,11,12,13).
What are the key properties of 3-cyclohexylpyrrole-2,5-dione;1-dodecylpyrrole-2,5-dione?
3-cyclohexylpyrrole-2,5-dione;1-dodecylpyrrole-2,5-dione has a molecular weight of 444.62 g/mol, XLogP of 4.98, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexylpyrrole-2,5-dione;1-dodecylpyrrole-2,5-dione is sourced from PubChem (CID 67422367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).