but-3-enoic acid;1-cyclohexylpyrrole-2,5-dione

C14H19NO4 — CID 174833652

IUPACbut-3-enoic acid;1-cyclohexylpyrrole-2,5-dione
SMILESC=CCC(=O)O.O=C1C=CC(=O)N1C1CCCCC1
InChIInChI=1S/C10H13NO2.C4H6O2/c12-9-6-7-10(13)11(9)8-4-2-1-3-5-8;1-2-3-4(5)6/h6-8H,1-5H2;2H,1,3H2,(H,5,6)
InChIKeyDGCAXSVMTXPBRC-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.89
Rot. Bonds3

About but-3-enoic acid;1-cyclohexylpyrrole-2,5-dione

but-3-enoic acid;1-cyclohexylpyrrole-2,5-dione (PubChem CID 174833652) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is but-3-enoic acid;1-cyclohexylpyrrole-2,5-dione.

Molecular Properties

Compound Namebut-3-enoic acid;1-cyclohexylpyrrole-2,5-dione
PubChem CID174833652
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Namebut-3-enoic acid;1-cyclohexylpyrrole-2,5-dione
SMILESC=CCC(=O)O.O=C1C=CC(=O)N1C1CCCCC1
InChIInChI=1S/C10H13NO2.C4H6O2/c12-9-6-7-10(13)11(9)8-4-2-1-3-5-8;1-2-3-4(5)6/h6-8H,1-5H2;2H,1,3H2,(H,5,6)
InChIKeyDGCAXSVMTXPBRC-UHFFFAOYSA-N
XLogP1.89
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of but-3-enoic acid;1-cyclohexylpyrrole-2,5-dione?
The IUPAC name of but-3-enoic acid;1-cyclohexylpyrrole-2,5-dione (CID 174833652) is but-3-enoic acid;1-cyclohexylpyrrole-2,5-dione.
What is the SMILES notation for but-3-enoic acid;1-cyclohexylpyrrole-2,5-dione?
The canonical SMILES for but-3-enoic acid;1-cyclohexylpyrrole-2,5-dione is C=CCC(=O)O.O=C1C=CC(=O)N1C1CCCCC1.
What is the InChIKey of but-3-enoic acid;1-cyclohexylpyrrole-2,5-dione?
The InChIKey is DGCAXSVMTXPBRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2.C4H6O2/c12-9-6-7-10(13)11(9)8-4-2-1-3-5-8;1-2-3-4(5)6/h6-8H,1-5H2;2H,1,3H2,(H,5,6).
What are the key properties of but-3-enoic acid;1-cyclohexylpyrrole-2,5-dione?
but-3-enoic acid;1-cyclohexylpyrrole-2,5-dione has a molecular weight of 265.31 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-enoic acid;1-cyclohexylpyrrole-2,5-dione is sourced from PubChem (CID 174833652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).