1-[4-[(1E,4Z,6Z)-3-methylideneocta-1,4,6-trienyl]phenyl]pyrrolidine-3,4-diol

C19H23NO2 — CID 90055846

IUPAC1-[4-[(1E,4Z,6Z)-3-methylideneocta-1,4,6-trienyl]phenyl]pyrrolidine-3,4-diol
SMILESC=C(/C=C\C=C/C)/C=C/c1ccc(N2CC(O)C(O)C2)cc1
InChIInChI=1S/C19H23NO2/c1-3-4-5-6-15(2)7-8-16-9-11-17(12-10-16)20-13-18(21)19(22)14-20/h3-12,18-19,21-22H,2,13-14H2,1H3/b4-3-,6-5-,8-7+
InChIKeyNECAAVVUXNIGSI-YUHUOFHPSA-N
MW297.40 g/mol
LogP2.93
Rot. Bonds5

About 1-[4-[(1E,4Z,6Z)-3-methylideneocta-1,4,6-trienyl]phenyl]pyrrolidine-3,4-diol

1-[4-[(1E,4Z,6Z)-3-methylideneocta-1,4,6-trienyl]phenyl]pyrrolidine-3,4-diol (PubChem CID 90055846) has the molecular formula C19H23NO2 and a molecular weight of 297.40 g/mol. Its IUPAC name is 1-[4-[(1E,4Z,6Z)-3-methylideneocta-1,4,6-trienyl]phenyl]pyrrolidine-3,4-diol.

Molecular Properties

Compound Name1-[4-[(1E,4Z,6Z)-3-methylideneocta-1,4,6-trienyl]phenyl]pyrrolidine-3,4-diol
PubChem CID90055846
Molecular FormulaC19H23NO2
Molecular Weight297.40 g/mol
Exact Mass297.17
IUPAC Name1-[4-[(1E,4Z,6Z)-3-methylideneocta-1,4,6-trienyl]phenyl]pyrrolidine-3,4-diol
SMILESC=C(/C=C\C=C/C)/C=C/c1ccc(N2CC(O)C(O)C2)cc1
InChIInChI=1S/C19H23NO2/c1-3-4-5-6-15(2)7-8-16-9-11-17(12-10-16)20-13-18(21)19(22)14-20/h3-12,18-19,21-22H,2,13-14H2,1H3/b4-3-,6-5-,8-7+
InChIKeyNECAAVVUXNIGSI-YUHUOFHPSA-N
XLogP2.93
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(1E,4Z,6Z)-3-methylideneocta-1,4,6-trienyl]phenyl]pyrrolidine-3,4-diol?
The IUPAC name of 1-[4-[(1E,4Z,6Z)-3-methylideneocta-1,4,6-trienyl]phenyl]pyrrolidine-3,4-diol (CID 90055846) is 1-[4-[(1E,4Z,6Z)-3-methylideneocta-1,4,6-trienyl]phenyl]pyrrolidine-3,4-diol.
What is the SMILES notation for 1-[4-[(1E,4Z,6Z)-3-methylideneocta-1,4,6-trienyl]phenyl]pyrrolidine-3,4-diol?
The canonical SMILES for 1-[4-[(1E,4Z,6Z)-3-methylideneocta-1,4,6-trienyl]phenyl]pyrrolidine-3,4-diol is C=C(/C=C\C=C/C)/C=C/c1ccc(N2CC(O)C(O)C2)cc1.
What is the InChIKey of 1-[4-[(1E,4Z,6Z)-3-methylideneocta-1,4,6-trienyl]phenyl]pyrrolidine-3,4-diol?
The InChIKey is NECAAVVUXNIGSI-YUHUOFHPSA-N. The full InChI is InChI=1S/C19H23NO2/c1-3-4-5-6-15(2)7-8-16-9-11-17(12-10-16)20-13-18(21)19(22)14-20/h3-12,18-19,21-22H,2,13-14H2,1H3/b4-3-,6-5-,8-7+.
What are the key properties of 1-[4-[(1E,4Z,6Z)-3-methylideneocta-1,4,6-trienyl]phenyl]pyrrolidine-3,4-diol?
1-[4-[(1E,4Z,6Z)-3-methylideneocta-1,4,6-trienyl]phenyl]pyrrolidine-3,4-diol has a molecular weight of 297.40 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(1E,4Z,6Z)-3-methylideneocta-1,4,6-trienyl]phenyl]pyrrolidine-3,4-diol is sourced from PubChem (CID 90055846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).