5,5-dimethyl-1-(6-oxoheptyl)pyrrol-2-one

C13H21NO2 — CID 145322859

IUPAC5,5-dimethyl-1-(6-oxoheptyl)pyrrol-2-one
SMILESCC(=O)CCCCCN1C(=O)C=CC1(C)C
InChIInChI=1S/C13H21NO2/c1-11(15)7-5-4-6-10-14-12(16)8-9-13(14,2)3/h8-9H,4-7,10H2,1-3H3
InChIKeyHRUSQAYSMMQIFK-UHFFFAOYSA-N
MW223.32 g/mol
LogP2.31
Rot. Bonds6

About 5,5-dimethyl-1-(6-oxoheptyl)pyrrol-2-one

5,5-dimethyl-1-(6-oxoheptyl)pyrrol-2-one (PubChem CID 145322859) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is 5,5-dimethyl-1-(6-oxoheptyl)pyrrol-2-one.

Molecular Properties

Compound Name5,5-dimethyl-1-(6-oxoheptyl)pyrrol-2-one
PubChem CID145322859
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Name5,5-dimethyl-1-(6-oxoheptyl)pyrrol-2-one
SMILESCC(=O)CCCCCN1C(=O)C=CC1(C)C
InChIInChI=1S/C13H21NO2/c1-11(15)7-5-4-6-10-14-12(16)8-9-13(14,2)3/h8-9H,4-7,10H2,1-3H3
InChIKeyHRUSQAYSMMQIFK-UHFFFAOYSA-N
XLogP2.31
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N,N-diethyl-5-oxocyclopentene-1-carboxamide
CID 15548449
5-oxo-N,N-di(propan-2-yl)cyclopentene-1-carboxamide
CID 15548451
6-oxo-N,N-di(propan-2-yl)cyclohexene-1-carboxamide
CID 15548452
N-tert-butyl-3,3-dimethyl-5-oxo-N-prop-2-enylcyclopentene-1-carboxamide
CID 15548463
3,4-Dimethyl-1-(7-oxonon-8-enyl)pyrrole-2,5-dione
CID 9856563
1-(6-Oxoheptyl)pyrrole-2,5-dione
CID 20678811
1-heptyl-5-[(E)-3-oxooct-1-enyl]pyrrolidin-2-one
CID 21854874
1-[(Z)-hept-2-enyl]-5-[(E)-3-oxooct-1-enyl]pyrrolidin-2-one
CID 68235764
3-Pentyl-1-prop-2-enylpyrrole-2,5-dione
CID 69405058
1-hept-2-enyl-5-[(E)-3-oxooct-1-enyl]pyrrolidin-2-one
CID 91114211
1-(6-Oxooctyl)pyrrole-2,5-dione
CID 91495276
1-(6-Oxononyl)pyrrole-2,5-dione
CID 117725099

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-1-(6-oxoheptyl)pyrrol-2-one?
The IUPAC name of 5,5-dimethyl-1-(6-oxoheptyl)pyrrol-2-one (CID 145322859) is 5,5-dimethyl-1-(6-oxoheptyl)pyrrol-2-one.
What is the SMILES notation for 5,5-dimethyl-1-(6-oxoheptyl)pyrrol-2-one?
The canonical SMILES for 5,5-dimethyl-1-(6-oxoheptyl)pyrrol-2-one is CC(=O)CCCCCN1C(=O)C=CC1(C)C.
What is the InChIKey of 5,5-dimethyl-1-(6-oxoheptyl)pyrrol-2-one?
The InChIKey is HRUSQAYSMMQIFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2/c1-11(15)7-5-4-6-10-14-12(16)8-9-13(14,2)3/h8-9H,4-7,10H2,1-3H3.
What are the key properties of 5,5-dimethyl-1-(6-oxoheptyl)pyrrol-2-one?
5,5-dimethyl-1-(6-oxoheptyl)pyrrol-2-one has a molecular weight of 223.32 g/mol, XLogP of 2.31, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-1-(6-oxoheptyl)pyrrol-2-one is sourced from PubChem (CID 145322859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).