1-(2,5-dihydroxypyrrol-1-yl)octadec-7-en-2-yn-1-one

C22H33NO3 — CID 54411756

IUPAC1-(2,5-dihydroxypyrrol-1-yl)octadec-7-en-2-yn-1-one
SMILESCCCCCCCCCCC=CCCCC#CC(=O)n1c(O)ccc1O
InChIInChI=1S/C22H33NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(24)23-21(25)18-19-22(23)26/h11-12,18-19,25-26H,2-10,13-15H2,1H3
InChIKeyVUPZCRBFIFFWER-UHFFFAOYSA-N
MW359.51 g/mol
LogP5.80
Rot. Bonds12

About 1-(2,5-dihydroxypyrrol-1-yl)octadec-7-en-2-yn-1-one

1-(2,5-dihydroxypyrrol-1-yl)octadec-7-en-2-yn-1-one (PubChem CID 54411756) has the molecular formula C22H33NO3 and a molecular weight of 359.51 g/mol. Its IUPAC name is 1-(2,5-dihydroxypyrrol-1-yl)octadec-7-en-2-yn-1-one.

Molecular Properties

Compound Name1-(2,5-dihydroxypyrrol-1-yl)octadec-7-en-2-yn-1-one
PubChem CID54411756
Molecular FormulaC22H33NO3
Molecular Weight359.51 g/mol
Exact Mass359.25
IUPAC Name1-(2,5-dihydroxypyrrol-1-yl)octadec-7-en-2-yn-1-one
SMILESCCCCCCCCCCC=CCCCC#CC(=O)n1c(O)ccc1O
InChIInChI=1S/C22H33NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(24)23-21(25)18-19-22(23)26/h11-12,18-19,25-26H,2-10,13-15H2,1H3
InChIKeyVUPZCRBFIFFWER-UHFFFAOYSA-N
XLogP5.80
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.51
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-diphenylpropan-2-yl)icos-7-en-2-ynamide
CID 54169500
(Z)-N-(1-phenylethyl)icos-11-en-2-ynamide
CID 70506043
(Z)-1-(4-hydroxyphenyl)octadec-9-en-1-one
CID 14228728
(2,5-dihydroxypyrrol-1-yl) tetracos-15-enoate
CID 91123132
(8Z,11Z,14Z)-icosa-8,11,14-trien-3-ynoic acid
CID 88834947
carbonic acid;(Z)-octadec-9-ene
CID 87599003
methyl octadec-10-en-5-ynoate
CID 71365129
(Z)-1-(2,6-dihydroxyphenyl)octadec-8-en-1-one
CID 10948772
(Z)-1-(2-hydroxyphenyl)octadec-9-en-1-one
CID 174651259
acetic acid;(E)-tetradec-7-ene
CID 174697247
N-[2-(4-methylphenyl)-1-phenylethyl]octadec-9-en-2-ynamide
CID 54531392
[(E)-heptadec-2-enyl] 4-hydroxybenzoate
CID 101322335

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dihydroxypyrrol-1-yl)octadec-7-en-2-yn-1-one?
The IUPAC name of 1-(2,5-dihydroxypyrrol-1-yl)octadec-7-en-2-yn-1-one (CID 54411756) is 1-(2,5-dihydroxypyrrol-1-yl)octadec-7-en-2-yn-1-one.
What is the SMILES notation for 1-(2,5-dihydroxypyrrol-1-yl)octadec-7-en-2-yn-1-one?
The canonical SMILES for 1-(2,5-dihydroxypyrrol-1-yl)octadec-7-en-2-yn-1-one is CCCCCCCCCCC=CCCCC#CC(=O)n1c(O)ccc1O.
What is the InChIKey of 1-(2,5-dihydroxypyrrol-1-yl)octadec-7-en-2-yn-1-one?
The InChIKey is VUPZCRBFIFFWER-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(24)23-21(25)18-19-22(23)26/h11-12,18-19,25-26H,2-10,13-15H2,1H3.
What are the key properties of 1-(2,5-dihydroxypyrrol-1-yl)octadec-7-en-2-yn-1-one?
1-(2,5-dihydroxypyrrol-1-yl)octadec-7-en-2-yn-1-one has a molecular weight of 359.51 g/mol, XLogP of 5.80, 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)octadec-7-en-2-yn-1-one is sourced from PubChem (CID 54411756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).