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

C17H23NO2 — CID 89298764

IUPAC5-[[2-[(1E,3Z)-2-hydroxypenta-1,3-dienyl]cyclobutyl]amino]-2-methylcyclohepta-1,3,6-trien-1-ol
SMILESC/C=C\C(O)=C/C1CCC1NC1C=CC(C)=C(O)C=C1
InChIInChI=1S/C17H23NO2/c1-3-4-15(19)11-13-6-9-16(13)18-14-7-5-12(2)17(20)10-8-14/h3-5,7-8,10-11,13-14,16,18-20H,6,9H2,1-2H3/b4-3-,15-11+
InChIKeyVSZSWVXKCNVTBO-ZADSNCOHSA-N
MW273.38 g/mol
LogP3.70
Rot. Bonds4

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

5-[[2-[(1E,3Z)-2-hydroxypenta-1,3-dienyl]cyclobutyl]amino]-2-methylcyclohepta-1,3,6-trien-1-ol (PubChem CID 89298764) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is 5-[[2-[(1E,3Z)-2-hydroxypenta-1,3-dienyl]cyclobutyl]amino]-2-methylcyclohepta-1,3,6-trien-1-ol.

Molecular Properties

Compound Name5-[[2-[(1E,3Z)-2-hydroxypenta-1,3-dienyl]cyclobutyl]amino]-2-methylcyclohepta-1,3,6-trien-1-ol
PubChem CID89298764
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name5-[[2-[(1E,3Z)-2-hydroxypenta-1,3-dienyl]cyclobutyl]amino]-2-methylcyclohepta-1,3,6-trien-1-ol
SMILESC/C=C\C(O)=C/C1CCC1NC1C=CC(C)=C(O)C=C1
InChIInChI=1S/C17H23NO2/c1-3-4-15(19)11-13-6-9-16(13)18-14-7-5-12(2)17(20)10-8-14/h3-5,7-8,10-11,13-14,16,18-20H,6,9H2,1-2H3/b4-3-,15-11+
InChIKeyVSZSWVXKCNVTBO-ZADSNCOHSA-N
XLogP3.70
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 53.70
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]-2-methylcyclohepta-1,3,6-trien-1-ol?
The IUPAC name of 5-[[2-[(1E,3Z)-2-hydroxypenta-1,3-dienyl]cyclobutyl]amino]-2-methylcyclohepta-1,3,6-trien-1-ol (CID 89298764) is 5-[[2-[(1E,3Z)-2-hydroxypenta-1,3-dienyl]cyclobutyl]amino]-2-methylcyclohepta-1,3,6-trien-1-ol.
What is the SMILES notation for 5-[[2-[(1E,3Z)-2-hydroxypenta-1,3-dienyl]cyclobutyl]amino]-2-methylcyclohepta-1,3,6-trien-1-ol?
The canonical SMILES for 5-[[2-[(1E,3Z)-2-hydroxypenta-1,3-dienyl]cyclobutyl]amino]-2-methylcyclohepta-1,3,6-trien-1-ol is C/C=C\C(O)=C/C1CCC1NC1C=CC(C)=C(O)C=C1.
What is the InChIKey of 5-[[2-[(1E,3Z)-2-hydroxypenta-1,3-dienyl]cyclobutyl]amino]-2-methylcyclohepta-1,3,6-trien-1-ol?
The InChIKey is VSZSWVXKCNVTBO-ZADSNCOHSA-N. The full InChI is InChI=1S/C17H23NO2/c1-3-4-15(19)11-13-6-9-16(13)18-14-7-5-12(2)17(20)10-8-14/h3-5,7-8,10-11,13-14,16,18-20H,6,9H2,1-2H3/b4-3-,15-11+.
What are the key properties of 5-[[2-[(1E,3Z)-2-hydroxypenta-1,3-dienyl]cyclobutyl]amino]-2-methylcyclohepta-1,3,6-trien-1-ol?
5-[[2-[(1E,3Z)-2-hydroxypenta-1,3-dienyl]cyclobutyl]amino]-2-methylcyclohepta-1,3,6-trien-1-ol has a molecular weight of 273.38 g/mol, XLogP of 3.70, 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]-2-methylcyclohepta-1,3,6-trien-1-ol is sourced from PubChem (CID 89298764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).