propyl hexanoate;pyrrole-2,5-dione

C13H21NO4 — CID 174421276

IUPACpropyl hexanoate;pyrrole-2,5-dione
SMILESCCCCCC(=O)OCCC.O=C1C=CC(=O)N1
InChIInChI=1S/C9H18O2.C4H3NO2/c1-3-5-6-7-9(10)11-8-4-2;6-3-1-2-4(7)5-3/h3-8H2,1-2H3;1-2H,(H,5,6,7)
InChIKeyVXOLAQNUPURFKE-UHFFFAOYSA-N
MW255.31 g/mol
LogP1.72
Rot. Bonds6

About propyl hexanoate;pyrrole-2,5-dione

propyl hexanoate;pyrrole-2,5-dione (PubChem CID 174421276) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is propyl hexanoate;pyrrole-2,5-dione.

Molecular Properties

Compound Namepropyl hexanoate;pyrrole-2,5-dione
PubChem CID174421276
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Namepropyl hexanoate;pyrrole-2,5-dione
SMILESCCCCCC(=O)OCCC.O=C1C=CC(=O)N1
InChIInChI=1S/C9H18O2.C4H3NO2/c1-3-5-6-7-9(10)11-8-4-2;6-3-1-2-4(7)5-3/h3-8H2,1-2H3;1-2H,(H,5,6,7)
InChIKeyVXOLAQNUPURFKE-UHFFFAOYSA-N
XLogP1.72
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 51.72
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'}

Analyze propyl hexanoate;pyrrole-2,5-dione 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

propyl docosanoate
CID 3015299
1-O-propyl 10-O-tetradecyl decanedioate
CID 91736271
ethane-1,2-diol;propyl octadecanoate
CID 87479973
bis(2-tetradecanoyloxyethyl) decanedioate
CID 176638413
pentyl hexanoate
CID 10886
2-henicosanoyloxyethyl henicosanoate
CID 54483902
bismuthane;propyl pentanoate
CID 174550006
heptane;pyrrole-2,5-dione
CID 159979894
propyl decanoate;undecanoic acid
CID 174913936
(2,5-dioxopyrrolidin-1-yl) undecanoate;pyrrole-2,5-dione
CID 174768072
nonadecyl hexatriacontanoate
CID 168953130
tridecyl icosanoate
CID 54511653

Frequently Asked Questions

What is the IUPAC name of propyl hexanoate;pyrrole-2,5-dione?
The IUPAC name of propyl hexanoate;pyrrole-2,5-dione (CID 174421276) is propyl hexanoate;pyrrole-2,5-dione.
What is the SMILES notation for propyl hexanoate;pyrrole-2,5-dione?
The canonical SMILES for propyl hexanoate;pyrrole-2,5-dione is CCCCCC(=O)OCCC.O=C1C=CC(=O)N1.
What is the InChIKey of propyl hexanoate;pyrrole-2,5-dione?
The InChIKey is VXOLAQNUPURFKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2.C4H3NO2/c1-3-5-6-7-9(10)11-8-4-2;6-3-1-2-4(7)5-3/h3-8H2,1-2H3;1-2H,(H,5,6,7).
What are the key properties of propyl hexanoate;pyrrole-2,5-dione?
propyl hexanoate;pyrrole-2,5-dione has a molecular weight of 255.31 g/mol, XLogP of 1.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl hexanoate;pyrrole-2,5-dione is sourced from PubChem (CID 174421276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).