ethane;1-(5-oxohexyl)pyrrole-2,5-dione;propan-2-one

C19H37NO4 — CID 90813857

IUPACethane;1-(5-oxohexyl)pyrrole-2,5-dione;propan-2-one
SMILESCC.CC.CC.CC(=O)CCCCN1C(=O)C=CC1=O.CC(C)=O
InChIInChI=1S/C10H13NO3.C3H6O.3C2H6/c1-8(12)4-2-3-7-11-9(13)5-6-10(11)14;1-3(2)4;3*1-2/h5-6H,2-4,7H2,1H3;1-2H3;3*1-2H3
InChIKeyDWQXUQYIOCUMQM-UHFFFAOYSA-N
MW343.51 g/mol
LogP4.34
Rot. Bonds5

About ethane;1-(5-oxohexyl)pyrrole-2,5-dione;propan-2-one

ethane;1-(5-oxohexyl)pyrrole-2,5-dione;propan-2-one (PubChem CID 90813857) has the molecular formula C19H37NO4 and a molecular weight of 343.51 g/mol. Its IUPAC name is ethane;1-(5-oxohexyl)pyrrole-2,5-dione;propan-2-one.

Molecular Properties

Compound Nameethane;1-(5-oxohexyl)pyrrole-2,5-dione;propan-2-one
PubChem CID90813857
Molecular FormulaC19H37NO4
Molecular Weight343.51 g/mol
Exact Mass343.27
IUPAC Nameethane;1-(5-oxohexyl)pyrrole-2,5-dione;propan-2-one
SMILESCC.CC.CC.CC(=O)CCCCN1C(=O)C=CC1=O.CC(C)=O
InChIInChI=1S/C10H13NO3.C3H6O.3C2H6/c1-8(12)4-2-3-7-11-9(13)5-6-10(11)14;1-3(2)4;3*1-2/h5-6H,2-4,7H2,1H3;1-2H3;3*1-2H3
InChIKeyDWQXUQYIOCUMQM-UHFFFAOYSA-N
XLogP4.34
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.51
LogP ≤ 54.34
H-Bond Donors ≤ 50
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 ethane;1-(5-oxohexyl)pyrrole-2,5-dione;propan-2-one?
The IUPAC name of ethane;1-(5-oxohexyl)pyrrole-2,5-dione;propan-2-one (CID 90813857) is ethane;1-(5-oxohexyl)pyrrole-2,5-dione;propan-2-one.
What is the SMILES notation for ethane;1-(5-oxohexyl)pyrrole-2,5-dione;propan-2-one?
The canonical SMILES for ethane;1-(5-oxohexyl)pyrrole-2,5-dione;propan-2-one is CC.CC.CC.CC(=O)CCCCN1C(=O)C=CC1=O.CC(C)=O.
What is the InChIKey of ethane;1-(5-oxohexyl)pyrrole-2,5-dione;propan-2-one?
The InChIKey is DWQXUQYIOCUMQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3.C3H6O.3C2H6/c1-8(12)4-2-3-7-11-9(13)5-6-10(11)14;1-3(2)4;3*1-2/h5-6H,2-4,7H2,1H3;1-2H3;3*1-2H3.
What are the key properties of ethane;1-(5-oxohexyl)pyrrole-2,5-dione;propan-2-one?
ethane;1-(5-oxohexyl)pyrrole-2,5-dione;propan-2-one has a molecular weight of 343.51 g/mol, XLogP of 4.34, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-(5-oxohexyl)pyrrole-2,5-dione;propan-2-one is sourced from PubChem (CID 90813857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).