7-tert-butyl-1-(3,4-dihydro-2H-pyrrol-5-yl)-2-methyldecane-1,8-dione

C19H33NO2 — CID 90825335

IUPAC7-tert-butyl-1-(3,4-dihydro-2H-pyrrol-5-yl)-2-methyldecane-1,8-dione
SMILESCCC(=O)C(CCCCC(C)C(=O)C1=NCCC1)C(C)(C)C
InChIInChI=1S/C19H33NO2/c1-6-17(21)15(19(3,4)5)11-8-7-10-14(2)18(22)16-12-9-13-20-16/h14-15H,6-13H2,1-5H3
InChIKeyIHZGHGUJEHIWSB-UHFFFAOYSA-N
MW307.48 g/mol
LogP4.63
Rot. Bonds9

About 7-tert-butyl-1-(3,4-dihydro-2H-pyrrol-5-yl)-2-methyldecane-1,8-dione

7-tert-butyl-1-(3,4-dihydro-2H-pyrrol-5-yl)-2-methyldecane-1,8-dione (PubChem CID 90825335) has the molecular formula C19H33NO2 and a molecular weight of 307.48 g/mol. Its IUPAC name is 7-tert-butyl-1-(3,4-dihydro-2H-pyrrol-5-yl)-2-methyldecane-1,8-dione.

Molecular Properties

Compound Name7-tert-butyl-1-(3,4-dihydro-2H-pyrrol-5-yl)-2-methyldecane-1,8-dione
PubChem CID90825335
Molecular FormulaC19H33NO2
Molecular Weight307.48 g/mol
Exact Mass307.25
IUPAC Name7-tert-butyl-1-(3,4-dihydro-2H-pyrrol-5-yl)-2-methyldecane-1,8-dione
SMILESCCC(=O)C(CCCCC(C)C(=O)C1=NCCC1)C(C)(C)C
InChIInChI=1S/C19H33NO2/c1-6-17(21)15(19(3,4)5)11-8-7-10-14(2)18(22)16-12-9-13-20-16/h14-15H,6-13H2,1-5H3
InChIKeyIHZGHGUJEHIWSB-UHFFFAOYSA-N
XLogP4.63
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.48
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3aR,6aS)-3-(2,2-dimethylpropanoyl)-3a-methyl-1,5,6,6a-tetrahydrocyclopenta[c]pyrrol-4-one
CID 102339352
(3aR,7aS)-3-(2,2-dimethylpropanoyl)-1,3a,5,6,7,7a-hexahydroisoindol-4-one
CID 134901569
2-Butanoyl-3-butylimino-5,5-dimethylcyclohexan-1-one
CID 7169199
1-(6-butyl-2,4,4-trimethyl-3,5-dihydro-2H-pyridin-5-yl)ethanone
CID 54291385
2-(3,4-dihydro-2H-pyrrol-5-yl)-5-methyl-5-propan-2-ylcyclohexane-1,3-dione
CID 54497728
2,3-Ditert-butyl-5-propyl-2,3-dihydropyrrol-4-one
CID 59067701
2-Tert-butyl-3-propan-2-yl-5-propyl-2,3-dihydropyrrol-4-one
CID 59067739
(4R)-4-(3,4-dihydro-2H-pyrrol-5-ylmethyl)-2,5-dimethylhexan-3-one
CID 59615837
(4S)-4-(3,4-dihydro-2H-pyrrol-5-ylmethyl)-2,5-dimethylhexan-3-one
CID 59615868
2,7-dimethyl-1-(4-methyl-3,4-dihydro-2H-pyrrol-5-yl)decane-1,8-dione
CID 91381379
1-(4,5-Dimethyl-2,3,4,5,6,7,8,9-octahydroazecin-10-yl)propan-2-one
CID 123726120
1-(Butan-2-ylideneamino)pentan-2-one;4-methanidyl-2,2,6,6-tetramethylheptan-3-one;yttrium
CID 148791418

Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-1-(3,4-dihydro-2H-pyrrol-5-yl)-2-methyldecane-1,8-dione?
The IUPAC name of 7-tert-butyl-1-(3,4-dihydro-2H-pyrrol-5-yl)-2-methyldecane-1,8-dione (CID 90825335) is 7-tert-butyl-1-(3,4-dihydro-2H-pyrrol-5-yl)-2-methyldecane-1,8-dione.
What is the SMILES notation for 7-tert-butyl-1-(3,4-dihydro-2H-pyrrol-5-yl)-2-methyldecane-1,8-dione?
The canonical SMILES for 7-tert-butyl-1-(3,4-dihydro-2H-pyrrol-5-yl)-2-methyldecane-1,8-dione is CCC(=O)C(CCCCC(C)C(=O)C1=NCCC1)C(C)(C)C.
What is the InChIKey of 7-tert-butyl-1-(3,4-dihydro-2H-pyrrol-5-yl)-2-methyldecane-1,8-dione?
The InChIKey is IHZGHGUJEHIWSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33NO2/c1-6-17(21)15(19(3,4)5)11-8-7-10-14(2)18(22)16-12-9-13-20-16/h14-15H,6-13H2,1-5H3.
What are the key properties of 7-tert-butyl-1-(3,4-dihydro-2H-pyrrol-5-yl)-2-methyldecane-1,8-dione?
7-tert-butyl-1-(3,4-dihydro-2H-pyrrol-5-yl)-2-methyldecane-1,8-dione has a molecular weight of 307.48 g/mol, XLogP of 4.63, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-1-(3,4-dihydro-2H-pyrrol-5-yl)-2-methyldecane-1,8-dione is sourced from PubChem (CID 90825335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).