ethane;1-(6-oxoheptyl)pyrrole-2,5-dione

C15H27NO3 — CID 145323318

IUPACethane;1-(6-oxoheptyl)pyrrole-2,5-dione
SMILESCC.CC.CC(=O)CCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C11H15NO3.2C2H6/c1-9(13)5-3-2-4-8-12-10(14)6-7-11(12)15;2*1-2/h6-7H,2-5,8H2,1H3;2*1-2H3
InChIKeyRUGXXXVSFYVQOX-UHFFFAOYSA-N
MW269.38 g/mol
LogP3.11
Rot. Bonds6

About ethane;1-(6-oxoheptyl)pyrrole-2,5-dione

ethane;1-(6-oxoheptyl)pyrrole-2,5-dione (PubChem CID 145323318) has the molecular formula C15H27NO3 and a molecular weight of 269.38 g/mol. Its IUPAC name is ethane;1-(6-oxoheptyl)pyrrole-2,5-dione.

Molecular Properties

Compound Nameethane;1-(6-oxoheptyl)pyrrole-2,5-dione
PubChem CID145323318
Molecular FormulaC15H27NO3
Molecular Weight269.38 g/mol
Exact Mass269.20
IUPAC Nameethane;1-(6-oxoheptyl)pyrrole-2,5-dione
SMILESCC.CC.CC(=O)CCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C11H15NO3.2C2H6/c1-9(13)5-3-2-4-8-12-10(14)6-7-11(12)15;2*1-2/h6-7H,2-5,8H2,1H3;2*1-2H3
InChIKeyRUGXXXVSFYVQOX-UHFFFAOYSA-N
XLogP3.11
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.38
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethene;1-(6-oxoheptyl)pyrrole-2,5-dione
CID 144940769
10-(2,5-dioxopyrrol-1-yl)decanamide
CID 134211555
13-(2,5-dioxopyrrol-1-yl)tridecanoic acid
CID 71336496
6-(2,5-dioxopyrrol-1-yl)hexanoic acid;hydrochloride
CID 24763401
CID 170745532
CID 170745532
1-[6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3,28-dioxononacosoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-oxohexyl]pyrrole-2,5-dione
CID 123169604
1-(7-amino-6-oxoheptyl)pyrrole-2,5-dione
CID 58173868
1-(12-amino-11-oxododecyl)pyrrole-2,5-dione
CID 58173871
1-hexadecylpyrrole-2,5-dione
CID 4526314
1-(10-hydroxydecyl)pyrrole-2,5-dione
CID 68660027
5-(2,5-dioxopyrrol-1-yl)-N-ethylpentanamide;ethane
CID 145076729
6-(2,5-dioxopyrrol-1-yl)-N-ethylhexanamide
CID 59811725

Frequently Asked Questions

What is the IUPAC name of ethane;1-(6-oxoheptyl)pyrrole-2,5-dione?
The IUPAC name of ethane;1-(6-oxoheptyl)pyrrole-2,5-dione (CID 145323318) is ethane;1-(6-oxoheptyl)pyrrole-2,5-dione.
What is the SMILES notation for ethane;1-(6-oxoheptyl)pyrrole-2,5-dione?
The canonical SMILES for ethane;1-(6-oxoheptyl)pyrrole-2,5-dione is CC.CC.CC(=O)CCCCCN1C(=O)C=CC1=O.
What is the InChIKey of ethane;1-(6-oxoheptyl)pyrrole-2,5-dione?
The InChIKey is RUGXXXVSFYVQOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3.2C2H6/c1-9(13)5-3-2-4-8-12-10(14)6-7-11(12)15;2*1-2/h6-7H,2-5,8H2,1H3;2*1-2H3.
What are the key properties of ethane;1-(6-oxoheptyl)pyrrole-2,5-dione?
ethane;1-(6-oxoheptyl)pyrrole-2,5-dione has a molecular weight of 269.38 g/mol, XLogP of 3.11, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-(6-oxoheptyl)pyrrole-2,5-dione is sourced from PubChem (CID 145323318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).