1-(1-cyclohexylbut-3-ynyl)pyrrole-2,5-diol

C14H19NO2 — CID 57311710

IUPAC1-(1-cyclohexylbut-3-ynyl)pyrrole-2,5-diol
SMILESC#CCC(C1CCCCC1)n1c(O)ccc1O
InChIInChI=1S/C14H19NO2/c1-2-6-12(11-7-4-3-5-8-11)15-13(16)9-10-14(15)17/h1,9-12,16-17H,3-8H2
InChIKeyPDJUQUIKGLDIHU-UHFFFAOYSA-N
MW233.31 g/mol
LogP3.04
Rot. Bonds3

About 1-(1-cyclohexylbut-3-ynyl)pyrrole-2,5-diol

1-(1-cyclohexylbut-3-ynyl)pyrrole-2,5-diol (PubChem CID 57311710) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is 1-(1-cyclohexylbut-3-ynyl)pyrrole-2,5-diol.

Molecular Properties

Compound Name1-(1-cyclohexylbut-3-ynyl)pyrrole-2,5-diol
PubChem CID57311710
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name1-(1-cyclohexylbut-3-ynyl)pyrrole-2,5-diol
SMILESC#CCC(C1CCCCC1)n1c(O)ccc1O
InChIInChI=1S/C14H19NO2/c1-2-6-12(11-7-4-3-5-8-11)15-13(16)9-10-14(15)17/h1,9-12,16-17H,3-8H2
InChIKeyPDJUQUIKGLDIHU-UHFFFAOYSA-N
XLogP3.04
TPSA45.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-Pentylpyrrole-2,5-diol
CID 54382624
1-(Piperidin-4-ylmethyl)pyrrole-2,5-diol
CID 53633036
1-Heptylpyrrole-2,5-diol
CID 53681999
1-Octadecylpyrrole-2,5-diol
CID 53699736
3-(2,5-Dihydroxypyrrol-1-yl)propyl-hexadecyl-dimethylazanium
CID 53718629
1-Butan-2-ylpyrrole-2,5-diol
CID 53733042
4-[(2,5-Dihydroxypyrrol-1-yl)methyl]cyclohexane-1-carbaldehyde
CID 53862832
3-Methyl-1-octylpyrrole-2,5-diol
CID 53873295
1-[10-(Dimethylamino)decyl]pyrrole-2,5-diol
CID 53913410
1-Cyclohexylpyrrole-2,5-diol
CID 53921835
1-[4-[11-(2,5-Dihydroxypyrrol-1-yl)dodecyl]-2,2,6,6-tetramethylpiperidin-1-yl]ethanone
CID 53935370
1-Docosylpyrrole-2,5-diol
CID 53947028

Frequently Asked Questions

What is the IUPAC name of 1-(1-cyclohexylbut-3-ynyl)pyrrole-2,5-diol?
The IUPAC name of 1-(1-cyclohexylbut-3-ynyl)pyrrole-2,5-diol (CID 57311710) is 1-(1-cyclohexylbut-3-ynyl)pyrrole-2,5-diol.
What is the SMILES notation for 1-(1-cyclohexylbut-3-ynyl)pyrrole-2,5-diol?
The canonical SMILES for 1-(1-cyclohexylbut-3-ynyl)pyrrole-2,5-diol is C#CCC(C1CCCCC1)n1c(O)ccc1O.
What is the InChIKey of 1-(1-cyclohexylbut-3-ynyl)pyrrole-2,5-diol?
The InChIKey is PDJUQUIKGLDIHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2/c1-2-6-12(11-7-4-3-5-8-11)15-13(16)9-10-14(15)17/h1,9-12,16-17H,3-8H2.
What are the key properties of 1-(1-cyclohexylbut-3-ynyl)pyrrole-2,5-diol?
1-(1-cyclohexylbut-3-ynyl)pyrrole-2,5-diol has a molecular weight of 233.31 g/mol, XLogP of 3.04, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyclohexylbut-3-ynyl)pyrrole-2,5-diol is sourced from PubChem (CID 57311710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).