1-(2,5-dimethyl-2,5-dihydropyrrol-1-yl)dodecane-1,3-dione

C18H31NO2 — CID 87567624

IUPAC1-(2,5-dimethyl-2,5-dihydropyrrol-1-yl)dodecane-1,3-dione
SMILESCCCCCCCCCC(=O)CC(=O)N1C(C)C=CC1C
InChIInChI=1S/C18H31NO2/c1-4-5-6-7-8-9-10-11-17(20)14-18(21)19-15(2)12-13-16(19)3/h12-13,15-16H,4-11,14H2,1-3H3
InChIKeyIJXNIABSYPTTFD-UHFFFAOYSA-N
MW293.45 g/mol
LogP4.26
Rot. Bonds10

About 1-(2,5-dimethyl-2,5-dihydropyrrol-1-yl)dodecane-1,3-dione

1-(2,5-dimethyl-2,5-dihydropyrrol-1-yl)dodecane-1,3-dione (PubChem CID 87567624) has the molecular formula C18H31NO2 and a molecular weight of 293.45 g/mol. Its IUPAC name is 1-(2,5-dimethyl-2,5-dihydropyrrol-1-yl)dodecane-1,3-dione.

Molecular Properties

Compound Name1-(2,5-dimethyl-2,5-dihydropyrrol-1-yl)dodecane-1,3-dione
PubChem CID87567624
Molecular FormulaC18H31NO2
Molecular Weight293.45 g/mol
Exact Mass293.24
IUPAC Name1-(2,5-dimethyl-2,5-dihydropyrrol-1-yl)dodecane-1,3-dione
SMILESCCCCCCCCCC(=O)CC(=O)N1C(C)C=CC1C
InChIInChI=1S/C18H31NO2/c1-4-5-6-7-8-9-10-11-17(20)14-18(21)19-15(2)12-13-16(19)3/h12-13,15-16H,4-11,14H2,1-3H3
InChIKeyIJXNIABSYPTTFD-UHFFFAOYSA-N
XLogP4.26
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.45
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethyl-2,5-dihydropyrrol-1-yl)dodecane-1,3-dione?
The IUPAC name of 1-(2,5-dimethyl-2,5-dihydropyrrol-1-yl)dodecane-1,3-dione (CID 87567624) is 1-(2,5-dimethyl-2,5-dihydropyrrol-1-yl)dodecane-1,3-dione.
What is the SMILES notation for 1-(2,5-dimethyl-2,5-dihydropyrrol-1-yl)dodecane-1,3-dione?
The canonical SMILES for 1-(2,5-dimethyl-2,5-dihydropyrrol-1-yl)dodecane-1,3-dione is CCCCCCCCCC(=O)CC(=O)N1C(C)C=CC1C.
What is the InChIKey of 1-(2,5-dimethyl-2,5-dihydropyrrol-1-yl)dodecane-1,3-dione?
The InChIKey is IJXNIABSYPTTFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO2/c1-4-5-6-7-8-9-10-11-17(20)14-18(21)19-15(2)12-13-16(19)3/h12-13,15-16H,4-11,14H2,1-3H3.
What are the key properties of 1-(2,5-dimethyl-2,5-dihydropyrrol-1-yl)dodecane-1,3-dione?
1-(2,5-dimethyl-2,5-dihydropyrrol-1-yl)dodecane-1,3-dione has a molecular weight of 293.45 g/mol, XLogP of 4.26, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethyl-2,5-dihydropyrrol-1-yl)dodecane-1,3-dione is sourced from PubChem (CID 87567624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).