(E)-1-[3-(2,3,6,7-tetrahydrooxepin-4-yl)propylimino]but-2-en-2-ol

C13H21NO2 — CID 130255616

IUPAC(E)-1-[3-(2,3,6,7-tetrahydrooxepin-4-yl)propylimino]but-2-en-2-ol
SMILESC/C=C(O)\C=N\CCCC1=CCCOCC1
InChIInChI=1S/C13H21NO2/c1-2-13(15)11-14-8-3-5-12-6-4-9-16-10-7-12/h2,6,11,15H,3-5,7-10H2,1H3/b13-2+,14-11+
InChIKeyULPIFMHVZBXITK-FGCMNDBJSA-N
MW223.32 g/mol
LogP3.04
Rot. Bonds5

About (E)-1-[3-(2,3,6,7-tetrahydrooxepin-4-yl)propylimino]but-2-en-2-ol

(E)-1-[3-(2,3,6,7-tetrahydrooxepin-4-yl)propylimino]but-2-en-2-ol (PubChem CID 130255616) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is (E)-1-[3-(2,3,6,7-tetrahydrooxepin-4-yl)propylimino]but-2-en-2-ol.

Molecular Properties

Compound Name(E)-1-[3-(2,3,6,7-tetrahydrooxepin-4-yl)propylimino]but-2-en-2-ol
PubChem CID130255616
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Name(E)-1-[3-(2,3,6,7-tetrahydrooxepin-4-yl)propylimino]but-2-en-2-ol
SMILESC/C=C(O)\C=N\CCCC1=CCCOCC1
InChIInChI=1S/C13H21NO2/c1-2-13(15)11-14-8-3-5-12-6-4-9-16-10-7-12/h2,6,11,15H,3-5,7-10H2,1H3/b13-2+,14-11+
InChIKeyULPIFMHVZBXITK-FGCMNDBJSA-N
XLogP3.04
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-(4-methylpent-4-enyl)-3,4,7,8-tetrahydro-2H-oxocine
CID 123614824
2-(3,6-dihydro-2H-pyran-5-yl)ethanamine
CID 55290393
1-[4-(cyclopenten-1-yl)butyl]cyclopentene
CID 10420053
2-(3,6-dihydro-2H-pyran-4-yl)ethanamine;hydrochloride
CID 71757140
N-(3,6-dihydro-2H-pyran-5-ylmethyl)ethanamine
CID 115674359
N-(3,6-dihydro-2H-pyran-5-ylmethyl)-4-methyloxan-4-amine
CID 115758147
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-octylguanidine
CID 109377883
N-benzyl-N-(3,6-dihydro-2H-pyran-5-ylmethyl)prop-2-enamide
CID 146095242
4-(2,3,6,7-tetrahydrooxepin-4-ylmethylsulfonyl)benzenesulfinic acid
CID 130460972
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-hexylguanidine;hydroiodide
CID 109377870
2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-ethyl-3-(1-phenylethyl)guanidine;hydroiodide
CID 109391147
7-(cyclopenten-1-yl)heptanoic acid
CID 23035884

Frequently Asked Questions

What is the IUPAC name of (E)-1-[3-(2,3,6,7-tetrahydrooxepin-4-yl)propylimino]but-2-en-2-ol?
The IUPAC name of (E)-1-[3-(2,3,6,7-tetrahydrooxepin-4-yl)propylimino]but-2-en-2-ol (CID 130255616) is (E)-1-[3-(2,3,6,7-tetrahydrooxepin-4-yl)propylimino]but-2-en-2-ol.
What is the SMILES notation for (E)-1-[3-(2,3,6,7-tetrahydrooxepin-4-yl)propylimino]but-2-en-2-ol?
The canonical SMILES for (E)-1-[3-(2,3,6,7-tetrahydrooxepin-4-yl)propylimino]but-2-en-2-ol is C/C=C(O)\C=N\CCCC1=CCCOCC1.
What is the InChIKey of (E)-1-[3-(2,3,6,7-tetrahydrooxepin-4-yl)propylimino]but-2-en-2-ol?
The InChIKey is ULPIFMHVZBXITK-FGCMNDBJSA-N. The full InChI is InChI=1S/C13H21NO2/c1-2-13(15)11-14-8-3-5-12-6-4-9-16-10-7-12/h2,6,11,15H,3-5,7-10H2,1H3/b13-2+,14-11+.
What are the key properties of (E)-1-[3-(2,3,6,7-tetrahydrooxepin-4-yl)propylimino]but-2-en-2-ol?
(E)-1-[3-(2,3,6,7-tetrahydrooxepin-4-yl)propylimino]but-2-en-2-ol has a molecular weight of 223.32 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[3-(2,3,6,7-tetrahydrooxepin-4-yl)propylimino]but-2-en-2-ol is sourced from PubChem (CID 130255616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).