3-oct-3-enyl-1H-pyrrole-2,5-diol

C12H19NO2 — CID 54193514

IUPAC3-oct-3-enyl-1H-pyrrole-2,5-diol
SMILESCCCCC=CCCc1cc(O)[nH]c1O
InChIInChI=1S/C12H19NO2/c1-2-3-4-5-6-7-8-10-9-11(14)13-12(10)15/h5-6,9,13-15H,2-4,7-8H2,1H3
InChIKeyPKEASLKIQHTAHT-UHFFFAOYSA-N
MW209.29 g/mol
LogP3.10
Rot. Bonds6

About 3-oct-3-enyl-1H-pyrrole-2,5-diol

3-oct-3-enyl-1H-pyrrole-2,5-diol (PubChem CID 54193514) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is 3-oct-3-enyl-1H-pyrrole-2,5-diol.

Molecular Properties

Compound Name3-oct-3-enyl-1H-pyrrole-2,5-diol
PubChem CID54193514
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Name3-oct-3-enyl-1H-pyrrole-2,5-diol
SMILESCCCCC=CCCc1cc(O)[nH]c1O
InChIInChI=1S/C12H19NO2/c1-2-3-4-5-6-7-8-10-9-11(14)13-12(10)15/h5-6,9,13-15H,2-4,7-8H2,1H3
InChIKeyPKEASLKIQHTAHT-UHFFFAOYSA-N
XLogP3.10
TPSA56.25 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-hex-1-enyl-1H-pyrrole-2,5-diol
CID 54230941
5-[(E)-pentadec-10-enyl]benzene-1,3-diol
CID 101304434
5-tridec-8-enylbenzene-1,3-diol
CID 53436336
5-undec-3-enylbenzene-1,3-diol
CID 71437101
(4E,9Z)-tetradeca-4,9-diene
CID 152732976
dec-5-ene;trihydrobromide
CID 175802238
2-methyl-5-[(Z)-tridec-8-enyl]benzene-1,3-diol
CID 6440454
methane;(5Z,8Z,11Z,14Z)-nonadeca-5,8,11,14-tetraene
CID 159218033
5-[(E)-heptadec-4-enyl]benzene-1,3-diol
CID 11348570
5-[(E)-pentadec-8-enyl]benzene-1,3-diol
CID 6916254
pentadeca-5,10-dienoic acid
CID 535083
2,4-dimethoxy-6-pentadec-10-enylphenol
CID 78385594

Frequently Asked Questions

What is the IUPAC name of 3-oct-3-enyl-1H-pyrrole-2,5-diol?
The IUPAC name of 3-oct-3-enyl-1H-pyrrole-2,5-diol (CID 54193514) is 3-oct-3-enyl-1H-pyrrole-2,5-diol.
What is the SMILES notation for 3-oct-3-enyl-1H-pyrrole-2,5-diol?
The canonical SMILES for 3-oct-3-enyl-1H-pyrrole-2,5-diol is CCCCC=CCCc1cc(O)[nH]c1O.
What is the InChIKey of 3-oct-3-enyl-1H-pyrrole-2,5-diol?
The InChIKey is PKEASLKIQHTAHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2/c1-2-3-4-5-6-7-8-10-9-11(14)13-12(10)15/h5-6,9,13-15H,2-4,7-8H2,1H3.
What are the key properties of 3-oct-3-enyl-1H-pyrrole-2,5-diol?
3-oct-3-enyl-1H-pyrrole-2,5-diol has a molecular weight of 209.29 g/mol, XLogP of 3.10, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oct-3-enyl-1H-pyrrole-2,5-diol is sourced from PubChem (CID 54193514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).