ethane;(E)-7-[(Z)-3-hydroxy-1-phenylprop-1-enyl]iminohept-2-en-3-ol;prop-1-yne

C21H31NO2 — CID 143382135

IUPACethane;(E)-7-[(Z)-3-hydroxy-1-phenylprop-1-enyl]iminohept-2-en-3-ol;prop-1-yne
SMILESC#CC.C/C=C(/O)CCC/C=N/C(=C\CO)c1ccccc1.CC
InChIInChI=1S/C16H21NO2.C3H4.C2H6/c1-2-15(19)10-6-7-12-17-16(11-13-18)14-8-4-3-5-9-14;1-3-2;1-2/h2-5,8-9,11-12,18-19H,6-7,10,13H2,1H3;1H,2H3;1-2H3/b15-2+,16-11-,17-12+;;
InChIKeyHPTAKPISBPQAJM-ZPYHHGOASA-N
MW329.48 g/mol
LogP5.39
Rot. Bonds7

About ethane;(E)-7-[(Z)-3-hydroxy-1-phenylprop-1-enyl]iminohept-2-en-3-ol;prop-1-yne

ethane;(E)-7-[(Z)-3-hydroxy-1-phenylprop-1-enyl]iminohept-2-en-3-ol;prop-1-yne (PubChem CID 143382135) has the molecular formula C21H31NO2 and a molecular weight of 329.48 g/mol. Its IUPAC name is ethane;(E)-7-[(Z)-3-hydroxy-1-phenylprop-1-enyl]iminohept-2-en-3-ol;prop-1-yne.

Molecular Properties

Compound Nameethane;(E)-7-[(Z)-3-hydroxy-1-phenylprop-1-enyl]iminohept-2-en-3-ol;prop-1-yne
PubChem CID143382135
Molecular FormulaC21H31NO2
Molecular Weight329.48 g/mol
Exact Mass329.24
IUPAC Nameethane;(E)-7-[(Z)-3-hydroxy-1-phenylprop-1-enyl]iminohept-2-en-3-ol;prop-1-yne
SMILESC#CC.C/C=C(/O)CCC/C=N/C(=C\CO)c1ccccc1.CC
InChIInChI=1S/C16H21NO2.C3H4.C2H6/c1-2-15(19)10-6-7-12-17-16(11-13-18)14-8-4-3-5-9-14;1-3-2;1-2/h2-5,8-9,11-12,18-19H,6-7,10,13H2,1H3;1H,2H3;1-2H3/b15-2+,16-11-,17-12+;;
InChIKeyHPTAKPISBPQAJM-ZPYHHGOASA-N
XLogP5.39
TPSA52.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.48
LogP ≤ 55.39
H-Bond Donors ≤ 52
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': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(5Z,6E)-5-(2-methoxyethylidene)-4-methylidene-6-prop-2-ynylidene-3-pyridinylidene]-3-phenylprop-2-yn-1-ol
CID 173515657
(E)-7-[(Z)-3-hydroxy-1-phenylprop-1-enyl]iminohept-2-en-3-ol
CID 143382136

Frequently Asked Questions

What is the IUPAC name of ethane;(E)-7-[(Z)-3-hydroxy-1-phenylprop-1-enyl]iminohept-2-en-3-ol;prop-1-yne?
The IUPAC name of ethane;(E)-7-[(Z)-3-hydroxy-1-phenylprop-1-enyl]iminohept-2-en-3-ol;prop-1-yne (CID 143382135) is ethane;(E)-7-[(Z)-3-hydroxy-1-phenylprop-1-enyl]iminohept-2-en-3-ol;prop-1-yne.
What is the SMILES notation for ethane;(E)-7-[(Z)-3-hydroxy-1-phenylprop-1-enyl]iminohept-2-en-3-ol;prop-1-yne?
The canonical SMILES for ethane;(E)-7-[(Z)-3-hydroxy-1-phenylprop-1-enyl]iminohept-2-en-3-ol;prop-1-yne is C#CC.C/C=C(/O)CCC/C=N/C(=C\CO)c1ccccc1.CC.
What is the InChIKey of ethane;(E)-7-[(Z)-3-hydroxy-1-phenylprop-1-enyl]iminohept-2-en-3-ol;prop-1-yne?
The InChIKey is HPTAKPISBPQAJM-ZPYHHGOASA-N. The full InChI is InChI=1S/C16H21NO2.C3H4.C2H6/c1-2-15(19)10-6-7-12-17-16(11-13-18)14-8-4-3-5-9-14;1-3-2;1-2/h2-5,8-9,11-12,18-19H,6-7,10,13H2,1H3;1H,2H3;1-2H3/b15-2+,16-11-,17-12+;;.
What are the key properties of ethane;(E)-7-[(Z)-3-hydroxy-1-phenylprop-1-enyl]iminohept-2-en-3-ol;prop-1-yne?
ethane;(E)-7-[(Z)-3-hydroxy-1-phenylprop-1-enyl]iminohept-2-en-3-ol;prop-1-yne has a molecular weight of 329.48 g/mol, XLogP of 5.39, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(E)-7-[(Z)-3-hydroxy-1-phenylprop-1-enyl]iminohept-2-en-3-ol;prop-1-yne is sourced from PubChem (CID 143382135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).