3,3-dimethyl-1-(2-pent-4-enoylpyrrolidin-1-yl)pentane-1,2-dione

C16H25NO3 — CID 22257788

IUPAC3,3-dimethyl-1-(2-pent-4-enoylpyrrolidin-1-yl)pentane-1,2-dione
SMILESC=CCCC(=O)C1CCCN1C(=O)C(=O)C(C)(C)CC
InChIInChI=1S/C16H25NO3/c1-5-7-10-13(18)12-9-8-11-17(12)15(20)14(19)16(3,4)6-2/h5,12H,1,6-11H2,2-4H3
InChIKeyHOGNEZXIOZGORR-UHFFFAOYSA-N
MW279.38 g/mol
LogP2.52
Rot. Bonds7

About 3,3-dimethyl-1-(2-pent-4-enoylpyrrolidin-1-yl)pentane-1,2-dione

3,3-dimethyl-1-(2-pent-4-enoylpyrrolidin-1-yl)pentane-1,2-dione (PubChem CID 22257788) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is 3,3-dimethyl-1-(2-pent-4-enoylpyrrolidin-1-yl)pentane-1,2-dione.

Molecular Properties

Compound Name3,3-dimethyl-1-(2-pent-4-enoylpyrrolidin-1-yl)pentane-1,2-dione
PubChem CID22257788
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Name3,3-dimethyl-1-(2-pent-4-enoylpyrrolidin-1-yl)pentane-1,2-dione
SMILESC=CCCC(=O)C1CCCN1C(=O)C(=O)C(C)(C)CC
InChIInChI=1S/C16H25NO3/c1-5-7-10-13(18)12-9-8-11-17(12)15(20)14(19)16(3,4)6-2/h5,12H,1,6-11H2,2-4H3
InChIKeyHOGNEZXIOZGORR-UHFFFAOYSA-N
XLogP2.52
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-(2-pent-4-enoylpyrrolidin-1-yl)pentane-1,2-dione?
The IUPAC name of 3,3-dimethyl-1-(2-pent-4-enoylpyrrolidin-1-yl)pentane-1,2-dione (CID 22257788) is 3,3-dimethyl-1-(2-pent-4-enoylpyrrolidin-1-yl)pentane-1,2-dione.
What is the SMILES notation for 3,3-dimethyl-1-(2-pent-4-enoylpyrrolidin-1-yl)pentane-1,2-dione?
The canonical SMILES for 3,3-dimethyl-1-(2-pent-4-enoylpyrrolidin-1-yl)pentane-1,2-dione is C=CCCC(=O)C1CCCN1C(=O)C(=O)C(C)(C)CC.
What is the InChIKey of 3,3-dimethyl-1-(2-pent-4-enoylpyrrolidin-1-yl)pentane-1,2-dione?
The InChIKey is HOGNEZXIOZGORR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3/c1-5-7-10-13(18)12-9-8-11-17(12)15(20)14(19)16(3,4)6-2/h5,12H,1,6-11H2,2-4H3.
What are the key properties of 3,3-dimethyl-1-(2-pent-4-enoylpyrrolidin-1-yl)pentane-1,2-dione?
3,3-dimethyl-1-(2-pent-4-enoylpyrrolidin-1-yl)pentane-1,2-dione has a molecular weight of 279.38 g/mol, XLogP of 2.52, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-(2-pent-4-enoylpyrrolidin-1-yl)pentane-1,2-dione is sourced from PubChem (CID 22257788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).