5-[[2-[(1E,3Z)-2-hydroxypenta-1,3-dienyl]cyclobutyl]amino]cyclohepta-1,3,6-trien-1-ol

C16H21NO2 — CID 89298501

IUPAC5-[[2-[(1E,3Z)-2-hydroxypenta-1,3-dienyl]cyclobutyl]amino]cyclohepta-1,3,6-trien-1-ol
SMILESC/C=C\C(O)=C/C1CCC1NC1C=CC=C(O)C=C1
InChIInChI=1S/C16H21NO2/c1-2-4-15(19)11-12-7-10-16(12)17-13-5-3-6-14(18)9-8-13/h2-6,8-9,11-13,16-19H,7,10H2,1H3/b4-2-,15-11+
InChIKeyAHCBUQHDVVXRJY-VQNQEHLPSA-N
MW259.35 g/mol
LogP3.31
Rot. Bonds4

About 5-[[2-[(1E,3Z)-2-hydroxypenta-1,3-dienyl]cyclobutyl]amino]cyclohepta-1,3,6-trien-1-ol

5-[[2-[(1E,3Z)-2-hydroxypenta-1,3-dienyl]cyclobutyl]amino]cyclohepta-1,3,6-trien-1-ol (PubChem CID 89298501) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is 5-[[2-[(1E,3Z)-2-hydroxypenta-1,3-dienyl]cyclobutyl]amino]cyclohepta-1,3,6-trien-1-ol.

Molecular Properties

Compound Name5-[[2-[(1E,3Z)-2-hydroxypenta-1,3-dienyl]cyclobutyl]amino]cyclohepta-1,3,6-trien-1-ol
PubChem CID89298501
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name5-[[2-[(1E,3Z)-2-hydroxypenta-1,3-dienyl]cyclobutyl]amino]cyclohepta-1,3,6-trien-1-ol
SMILESC/C=C\C(O)=C/C1CCC1NC1C=CC=C(O)C=C1
InChIInChI=1S/C16H21NO2/c1-2-4-15(19)11-12-7-10-16(12)17-13-5-3-6-14(18)9-8-13/h2-6,8-9,11-13,16-19H,7,10H2,1H3/b4-2-,15-11+
InChIKeyAHCBUQHDVVXRJY-VQNQEHLPSA-N
XLogP3.31
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-[(1E,3Z)-2-hydroxypenta-1,3-dienyl]cyclobutyl]amino]cyclohepta-1,3,6-trien-1-ol?
The IUPAC name of 5-[[2-[(1E,3Z)-2-hydroxypenta-1,3-dienyl]cyclobutyl]amino]cyclohepta-1,3,6-trien-1-ol (CID 89298501) is 5-[[2-[(1E,3Z)-2-hydroxypenta-1,3-dienyl]cyclobutyl]amino]cyclohepta-1,3,6-trien-1-ol.
What is the SMILES notation for 5-[[2-[(1E,3Z)-2-hydroxypenta-1,3-dienyl]cyclobutyl]amino]cyclohepta-1,3,6-trien-1-ol?
The canonical SMILES for 5-[[2-[(1E,3Z)-2-hydroxypenta-1,3-dienyl]cyclobutyl]amino]cyclohepta-1,3,6-trien-1-ol is C/C=C\C(O)=C/C1CCC1NC1C=CC=C(O)C=C1.
What is the InChIKey of 5-[[2-[(1E,3Z)-2-hydroxypenta-1,3-dienyl]cyclobutyl]amino]cyclohepta-1,3,6-trien-1-ol?
The InChIKey is AHCBUQHDVVXRJY-VQNQEHLPSA-N. The full InChI is InChI=1S/C16H21NO2/c1-2-4-15(19)11-12-7-10-16(12)17-13-5-3-6-14(18)9-8-13/h2-6,8-9,11-13,16-19H,7,10H2,1H3/b4-2-,15-11+.
What are the key properties of 5-[[2-[(1E,3Z)-2-hydroxypenta-1,3-dienyl]cyclobutyl]amino]cyclohepta-1,3,6-trien-1-ol?
5-[[2-[(1E,3Z)-2-hydroxypenta-1,3-dienyl]cyclobutyl]amino]cyclohepta-1,3,6-trien-1-ol has a molecular weight of 259.35 g/mol, XLogP of 3.31, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[(1E,3Z)-2-hydroxypenta-1,3-dienyl]cyclobutyl]amino]cyclohepta-1,3,6-trien-1-ol is sourced from PubChem (CID 89298501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).