1-(3,4,5-trimethyl-1H-pyrrol-2-yl)dodecan-1-one

C19H33NO — CID 65448747

IUPAC1-(3,4,5-trimethyl-1H-pyrrol-2-yl)dodecan-1-one
SMILESCCCCCCCCCCCC(=O)c1[nH]c(C)c(C)c1C
InChIInChI=1S/C19H33NO/c1-5-6-7-8-9-10-11-12-13-14-18(21)19-16(3)15(2)17(4)20-19/h20H,5-14H2,1-4H3
InChIKeyMKVFYOIJTRGXLR-UHFFFAOYSA-N
MW291.48 g/mol
LogP6.04
Rot. Bonds11

About 1-(3,4,5-trimethyl-1H-pyrrol-2-yl)dodecan-1-one

1-(3,4,5-trimethyl-1H-pyrrol-2-yl)dodecan-1-one (PubChem CID 65448747) has the molecular formula C19H33NO and a molecular weight of 291.48 g/mol. Its IUPAC name is 1-(3,4,5-trimethyl-1H-pyrrol-2-yl)dodecan-1-one.

Molecular Properties

Compound Name1-(3,4,5-trimethyl-1H-pyrrol-2-yl)dodecan-1-one
PubChem CID65448747
Molecular FormulaC19H33NO
Molecular Weight291.48 g/mol
Exact Mass291.26
IUPAC Name1-(3,4,5-trimethyl-1H-pyrrol-2-yl)dodecan-1-one
SMILESCCCCCCCCCCCC(=O)c1[nH]c(C)c(C)c1C
InChIInChI=1S/C19H33NO/c1-5-6-7-8-9-10-11-12-13-14-18(21)19-16(3)15(2)17(4)20-19/h20H,5-14H2,1-4H3
InChIKeyMKVFYOIJTRGXLR-UHFFFAOYSA-N
XLogP6.04
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500291.48
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4,5-trimethyl-1H-pyrrol-2-yl)butan-1-one
CID 63926854
1-(2,3,4,5-tetramethyl-7-octanoyl-1H-indol-6-yl)octan-1-one
CID 141384102
3-(3,5-dimethyl-4-octadecanoyl-1H-pyrrol-2-yl)propanoic acid
CID 11743609
3-methyl-4-tetradecanoyl-1H-pyrrole-2-carboxylic acid
CID 67784434
1-(2,4,5-trimethylphenyl)nonan-1-one
CID 112698850
1-(2-methyl-1H-indol-3-yl)nonan-1-one
CID 65449117
5-hexanoyl-2,3-dimethyl-1H-pyridin-4-one
CID 159429239
1-[3,5-di(tetradecanoyl)phenyl]hexadecan-1-one
CID 15726207
1-(4-tetradecanoylphenyl)tetradecan-1-one
CID 59518381
1-[3,5-di(dodecanoyl)phenyl]tetradecan-1-one
CID 14160625
dizinc bis(octadecanoic acid)
CID 175692946
1-(2,3-dimethylphenyl)nonan-1-one
CID 112698774

Frequently Asked Questions

What is the IUPAC name of 1-(3,4,5-trimethyl-1H-pyrrol-2-yl)dodecan-1-one?
The IUPAC name of 1-(3,4,5-trimethyl-1H-pyrrol-2-yl)dodecan-1-one (CID 65448747) is 1-(3,4,5-trimethyl-1H-pyrrol-2-yl)dodecan-1-one.
What is the SMILES notation for 1-(3,4,5-trimethyl-1H-pyrrol-2-yl)dodecan-1-one?
The canonical SMILES for 1-(3,4,5-trimethyl-1H-pyrrol-2-yl)dodecan-1-one is CCCCCCCCCCCC(=O)c1[nH]c(C)c(C)c1C.
What is the InChIKey of 1-(3,4,5-trimethyl-1H-pyrrol-2-yl)dodecan-1-one?
The InChIKey is MKVFYOIJTRGXLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33NO/c1-5-6-7-8-9-10-11-12-13-14-18(21)19-16(3)15(2)17(4)20-19/h20H,5-14H2,1-4H3.
What are the key properties of 1-(3,4,5-trimethyl-1H-pyrrol-2-yl)dodecan-1-one?
1-(3,4,5-trimethyl-1H-pyrrol-2-yl)dodecan-1-one has a molecular weight of 291.48 g/mol, XLogP of 6.04, 11 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4,5-trimethyl-1H-pyrrol-2-yl)dodecan-1-one is sourced from PubChem (CID 65448747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).