1-(3,4-dihydro-2H-pyrrol-5-yl)tetradecan-2-one

C18H33NO — CID 54086955

IUPAC1-(3,4-dihydro-2H-pyrrol-5-yl)tetradecan-2-one
SMILESCCCCCCCCCCCCC(=O)CC1=NCCC1
InChIInChI=1S/C18H33NO/c1-2-3-4-5-6-7-8-9-10-11-14-18(20)16-17-13-12-15-19-17/h2-16H2,1H3
InChIKeyLPDBGOMWECLRRB-UHFFFAOYSA-N
MW279.47 g/mol
LogP5.49
Rot. Bonds13

About 1-(3,4-dihydro-2H-pyrrol-5-yl)tetradecan-2-one

1-(3,4-dihydro-2H-pyrrol-5-yl)tetradecan-2-one (PubChem CID 54086955) has the molecular formula C18H33NO and a molecular weight of 279.47 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-pyrrol-5-yl)tetradecan-2-one.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-pyrrol-5-yl)tetradecan-2-one
PubChem CID54086955
Molecular FormulaC18H33NO
Molecular Weight279.47 g/mol
Exact Mass279.26
IUPAC Name1-(3,4-dihydro-2H-pyrrol-5-yl)tetradecan-2-one
SMILESCCCCCCCCCCCCC(=O)CC1=NCCC1
InChIInChI=1S/C18H33NO/c1-2-3-4-5-6-7-8-9-10-11-14-18(20)16-17-13-12-15-19-17/h2-16H2,1H3
InChIKeyLPDBGOMWECLRRB-UHFFFAOYSA-N
XLogP5.49
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500279.47
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(6-Methyl-2,3,4,5-tetrahydro-pyridin-2-yl)-propan-2-one
CID 90878365
1-[(2R)-6-methyl-2,3,4,5-tetrahydropyridin-2-yl]propan-2-one
CID 101663292
2-Propionyl-3,4,5,6-tetrahydropyridine
CID 522743
13-Azabicyclo[10.1.0]tridec-12-en-2-one
CID 12637116
1-[(2R)-2-propyl-2,3,4,5-tetrahydropyridin-6-yl]heptan-3-one
CID 134848008
1-(2-Propyl-2,3,4,5-tetrahydropyridin-6-yl)heptan-3-one
CID 134861026
1-Pyrroline, 2-butanoyl
CID 529249
1-Pyrroline, 2-hexanoyl
CID 529250
1-[(2S)-6-methyl-2,3,4,5-tetrahydropyridin-2-yl]propan-2-one
CID 102173669
4-Decyliminopentan-2-one
CID 20512963
1-(3,4-dihydro-2H-pyrrol-5-yl)propan-2-one
CID 53709457
4-Octadecyliminopentan-2-one
CID 53907644

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-pyrrol-5-yl)tetradecan-2-one?
The IUPAC name of 1-(3,4-dihydro-2H-pyrrol-5-yl)tetradecan-2-one (CID 54086955) is 1-(3,4-dihydro-2H-pyrrol-5-yl)tetradecan-2-one.
What is the SMILES notation for 1-(3,4-dihydro-2H-pyrrol-5-yl)tetradecan-2-one?
The canonical SMILES for 1-(3,4-dihydro-2H-pyrrol-5-yl)tetradecan-2-one is CCCCCCCCCCCCC(=O)CC1=NCCC1.
What is the InChIKey of 1-(3,4-dihydro-2H-pyrrol-5-yl)tetradecan-2-one?
The InChIKey is LPDBGOMWECLRRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33NO/c1-2-3-4-5-6-7-8-9-10-11-14-18(20)16-17-13-12-15-19-17/h2-16H2,1H3.
What are the key properties of 1-(3,4-dihydro-2H-pyrrol-5-yl)tetradecan-2-one?
1-(3,4-dihydro-2H-pyrrol-5-yl)tetradecan-2-one has a molecular weight of 279.47 g/mol, XLogP of 5.49, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-pyrrol-5-yl)tetradecan-2-one is sourced from PubChem (CID 54086955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).