ethane;(3Z,5E)-5-(ethylamino)hepta-1,3,5-trien-2-ol

C11H21NO — CID 143306575

IUPACethane;(3Z,5E)-5-(ethylamino)hepta-1,3,5-trien-2-ol
SMILESC=C(O)/C=C\C(=C/C)NCC.CC
InChIInChI=1S/C9H15NO.C2H6/c1-4-9(10-5-2)7-6-8(3)11;1-2/h4,6-7,10-11H,3,5H2,1-2H3;1-2H3/b7-6-,9-4+;
InChIKeyGIBXPIBZZCAWPX-WAYWXQFESA-N
MW183.29 g/mol
LogP3.15
Rot. Bonds4

About ethane;(3Z,5E)-5-(ethylamino)hepta-1,3,5-trien-2-ol

ethane;(3Z,5E)-5-(ethylamino)hepta-1,3,5-trien-2-ol (PubChem CID 143306575) has the molecular formula C11H21NO and a molecular weight of 183.29 g/mol. Its IUPAC name is ethane;(3Z,5E)-5-(ethylamino)hepta-1,3,5-trien-2-ol.

Molecular Properties

Compound Nameethane;(3Z,5E)-5-(ethylamino)hepta-1,3,5-trien-2-ol
PubChem CID143306575
Molecular FormulaC11H21NO
Molecular Weight183.29 g/mol
Exact Mass183.16
IUPAC Nameethane;(3Z,5E)-5-(ethylamino)hepta-1,3,5-trien-2-ol
SMILESC=C(O)/C=C\C(=C/C)NCC.CC
InChIInChI=1S/C9H15NO.C2H6/c1-4-9(10-5-2)7-6-8(3)11;1-2/h4,6-7,10-11H,3,5H2,1-2H3;1-2H3/b7-6-,9-4+;
InChIKeyGIBXPIBZZCAWPX-WAYWXQFESA-N
XLogP3.15
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.29
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 ethane;(3Z,5E)-5-(ethylamino)hepta-1,3,5-trien-2-ol?
The IUPAC name of ethane;(3Z,5E)-5-(ethylamino)hepta-1,3,5-trien-2-ol (CID 143306575) is ethane;(3Z,5E)-5-(ethylamino)hepta-1,3,5-trien-2-ol.
What is the SMILES notation for ethane;(3Z,5E)-5-(ethylamino)hepta-1,3,5-trien-2-ol?
The canonical SMILES for ethane;(3Z,5E)-5-(ethylamino)hepta-1,3,5-trien-2-ol is C=C(O)/C=C\C(=C/C)NCC.CC.
What is the InChIKey of ethane;(3Z,5E)-5-(ethylamino)hepta-1,3,5-trien-2-ol?
The InChIKey is GIBXPIBZZCAWPX-WAYWXQFESA-N. The full InChI is InChI=1S/C9H15NO.C2H6/c1-4-9(10-5-2)7-6-8(3)11;1-2/h4,6-7,10-11H,3,5H2,1-2H3;1-2H3/b7-6-,9-4+;.
What are the key properties of ethane;(3Z,5E)-5-(ethylamino)hepta-1,3,5-trien-2-ol?
ethane;(3Z,5E)-5-(ethylamino)hepta-1,3,5-trien-2-ol has a molecular weight of 183.29 g/mol, XLogP of 3.15, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3Z,5E)-5-(ethylamino)hepta-1,3,5-trien-2-ol is sourced from PubChem (CID 143306575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).