1-(2,5-dihydroxypyrrol-1-yl)tetradecan-1-one

C18H31NO3 — CID 123388577

IUPAC1-(2,5-dihydroxypyrrol-1-yl)tetradecan-1-one
SMILESCCCCCCCCCCCCCC(=O)n1c(O)ccc1O
InChIInChI=1S/C18H31NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(20)19-17(21)14-15-18(19)22/h14-15,21-22H,2-13H2,1H3
InChIKeyXFDYGAAQVSZGPO-UHFFFAOYSA-N
MW309.45 g/mol
LogP5.24
Rot. Bonds12

About 1-(2,5-dihydroxypyrrol-1-yl)tetradecan-1-one

1-(2,5-dihydroxypyrrol-1-yl)tetradecan-1-one (PubChem CID 123388577) has the molecular formula C18H31NO3 and a molecular weight of 309.45 g/mol. Its IUPAC name is 1-(2,5-dihydroxypyrrol-1-yl)tetradecan-1-one.

Molecular Properties

Compound Name1-(2,5-dihydroxypyrrol-1-yl)tetradecan-1-one
PubChem CID123388577
Molecular FormulaC18H31NO3
Molecular Weight309.45 g/mol
Exact Mass309.23
IUPAC Name1-(2,5-dihydroxypyrrol-1-yl)tetradecan-1-one
SMILESCCCCCCCCCCCCCC(=O)n1c(O)ccc1O
InChIInChI=1S/C18H31NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(20)19-17(21)14-15-18(19)22/h14-15,21-22H,2-13H2,1H3
InChIKeyXFDYGAAQVSZGPO-UHFFFAOYSA-N
XLogP5.24
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.45
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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1-nonylpyrrole-2,5-diol
CID 54200108
1-hexylpyrrole-2,5-diol
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1-pyrrol-1-yltetradecan-1-one
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1-(3-acetyl-2-sulfanylidenebenzimidazol-1-yl)hexan-1-one
CID 54769395
1-(4-octadecanoylpiperazin-1-yl)octadecan-1-one
CID 550164
1-(4-tetradecanoylphenyl)tetradecan-1-one
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1-(2,6-dichlorophenyl)heptan-1-one
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7-(2,5-dihydroxypyrrol-1-yl)heptan-2-one
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decan-2-one
CID 12741

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dihydroxypyrrol-1-yl)tetradecan-1-one?
The IUPAC name of 1-(2,5-dihydroxypyrrol-1-yl)tetradecan-1-one (CID 123388577) is 1-(2,5-dihydroxypyrrol-1-yl)tetradecan-1-one.
What is the SMILES notation for 1-(2,5-dihydroxypyrrol-1-yl)tetradecan-1-one?
The canonical SMILES for 1-(2,5-dihydroxypyrrol-1-yl)tetradecan-1-one is CCCCCCCCCCCCCC(=O)n1c(O)ccc1O.
What is the InChIKey of 1-(2,5-dihydroxypyrrol-1-yl)tetradecan-1-one?
The InChIKey is XFDYGAAQVSZGPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(20)19-17(21)14-15-18(19)22/h14-15,21-22H,2-13H2,1H3.
What are the key properties of 1-(2,5-dihydroxypyrrol-1-yl)tetradecan-1-one?
1-(2,5-dihydroxypyrrol-1-yl)tetradecan-1-one has a molecular weight of 309.45 g/mol, XLogP of 5.24, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dihydroxypyrrol-1-yl)tetradecan-1-one is sourced from PubChem (CID 123388577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).