1-(2-oxopyrrol-3-yl)tridecane-2,4-dione

C17H25NO3 — CID 167600069

IUPAC1-(2-oxopyrrol-3-yl)tridecane-2,4-dione
SMILESCCCCCCCCCC(=O)CC(=O)CC1=CC=NC1=O
InChIInChI=1S/C17H25NO3/c1-2-3-4-5-6-7-8-9-15(19)13-16(20)12-14-10-11-18-17(14)21/h10-11H,2-9,12-13H2,1H3
InChIKeyJPFWAYHCIBVRTI-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.58
Rot. Bonds12

About 1-(2-oxopyrrol-3-yl)tridecane-2,4-dione

1-(2-oxopyrrol-3-yl)tridecane-2,4-dione (PubChem CID 167600069) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 1-(2-oxopyrrol-3-yl)tridecane-2,4-dione.

Molecular Properties

Compound Name1-(2-oxopyrrol-3-yl)tridecane-2,4-dione
PubChem CID167600069
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name1-(2-oxopyrrol-3-yl)tridecane-2,4-dione
SMILESCCCCCCCCCC(=O)CC(=O)CC1=CC=NC1=O
InChIInChI=1S/C17H25NO3/c1-2-3-4-5-6-7-8-9-15(19)13-16(20)12-14-10-11-18-17(14)21/h10-11H,2-9,12-13H2,1H3
InChIKeyJPFWAYHCIBVRTI-UHFFFAOYSA-N
XLogP3.58
TPSA63.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-Pentylpyridine-2,3-dione
CID 77379890
3-Octylpyrrol-2-one
CID 140967878
3-Pentylpyrrol-2-one
CID 141007598
3-Hexadecylpyrrol-2-one
CID 150024905
3-Dodecanoylazepin-2-one
CID 153528148
(Z,2E)-N,2-di(ethylidene)octadec-9-enamide
CID 166515126
(Z,2E)-N,2-di(ethylidene)docos-13-enamide
CID 166515127
(2E)-N,2-di(ethylidene)docosanamide
CID 166515128
(2E)-N,2-di(propylidene)octadecanamide
CID 166515129
1-(2-Oxopyrrol-3-yl)heptane-2,4-dione
CID 167557917
3-(2-Oxopentyl)pyrrol-2-one
CID 167567557
3-(2-Oxoheptyl)pyrrol-2-one
CID 167595100

Frequently Asked Questions

What is the IUPAC name of 1-(2-oxopyrrol-3-yl)tridecane-2,4-dione?
The IUPAC name of 1-(2-oxopyrrol-3-yl)tridecane-2,4-dione (CID 167600069) is 1-(2-oxopyrrol-3-yl)tridecane-2,4-dione.
What is the SMILES notation for 1-(2-oxopyrrol-3-yl)tridecane-2,4-dione?
The canonical SMILES for 1-(2-oxopyrrol-3-yl)tridecane-2,4-dione is CCCCCCCCCC(=O)CC(=O)CC1=CC=NC1=O.
What is the InChIKey of 1-(2-oxopyrrol-3-yl)tridecane-2,4-dione?
The InChIKey is JPFWAYHCIBVRTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-2-3-4-5-6-7-8-9-15(19)13-16(20)12-14-10-11-18-17(14)21/h10-11H,2-9,12-13H2,1H3.
What are the key properties of 1-(2-oxopyrrol-3-yl)tridecane-2,4-dione?
1-(2-oxopyrrol-3-yl)tridecane-2,4-dione has a molecular weight of 291.39 g/mol, XLogP of 3.58, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-oxopyrrol-3-yl)tridecane-2,4-dione is sourced from PubChem (CID 167600069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).