ethane;(2E,4E)-5-(methylamino)hepta-2,4,6-trien-3-ol

C12H25NO — CID 142053476

IUPACethane;(2E,4E)-5-(methylamino)hepta-2,4,6-trien-3-ol
SMILESC=C/C(=C\C(O)=C/C)NC.CC.CC
InChIInChI=1S/C8H13NO.2C2H6/c1-4-7(9-3)6-8(10)5-2;2*1-2/h4-6,9-10H,1H2,2-3H3;2*1-2H3/b7-6+,8-5+;;
InChIKeyUADMRUMMFIIONQ-JQDYITMPSA-N
MW199.34 g/mol
LogP3.79
Rot. Bonds3

About ethane;(2E,4E)-5-(methylamino)hepta-2,4,6-trien-3-ol

ethane;(2E,4E)-5-(methylamino)hepta-2,4,6-trien-3-ol (PubChem CID 142053476) has the molecular formula C12H25NO and a molecular weight of 199.34 g/mol. Its IUPAC name is ethane;(2E,4E)-5-(methylamino)hepta-2,4,6-trien-3-ol.

Molecular Properties

Compound Nameethane;(2E,4E)-5-(methylamino)hepta-2,4,6-trien-3-ol
PubChem CID142053476
Molecular FormulaC12H25NO
Molecular Weight199.34 g/mol
Exact Mass199.19
IUPAC Nameethane;(2E,4E)-5-(methylamino)hepta-2,4,6-trien-3-ol
SMILESC=C/C(=C\C(O)=C/C)NC.CC.CC
InChIInChI=1S/C8H13NO.2C2H6/c1-4-7(9-3)6-8(10)5-2;2*1-2/h4-6,9-10H,1H2,2-3H3;2*1-2H3/b7-6+,8-5+;;
InChIKeyUADMRUMMFIIONQ-JQDYITMPSA-N
XLogP3.79
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.34
LogP ≤ 53.79
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;(2E,4E)-5-(methylamino)hepta-2,4,6-trien-3-ol?
The IUPAC name of ethane;(2E,4E)-5-(methylamino)hepta-2,4,6-trien-3-ol (CID 142053476) is ethane;(2E,4E)-5-(methylamino)hepta-2,4,6-trien-3-ol.
What is the SMILES notation for ethane;(2E,4E)-5-(methylamino)hepta-2,4,6-trien-3-ol?
The canonical SMILES for ethane;(2E,4E)-5-(methylamino)hepta-2,4,6-trien-3-ol is C=C/C(=C\C(O)=C/C)NC.CC.CC.
What is the InChIKey of ethane;(2E,4E)-5-(methylamino)hepta-2,4,6-trien-3-ol?
The InChIKey is UADMRUMMFIIONQ-JQDYITMPSA-N. The full InChI is InChI=1S/C8H13NO.2C2H6/c1-4-7(9-3)6-8(10)5-2;2*1-2/h4-6,9-10H,1H2,2-3H3;2*1-2H3/b7-6+,8-5+;;.
What are the key properties of ethane;(2E,4E)-5-(methylamino)hepta-2,4,6-trien-3-ol?
ethane;(2E,4E)-5-(methylamino)hepta-2,4,6-trien-3-ol has a molecular weight of 199.34 g/mol, XLogP of 3.79, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2E,4E)-5-(methylamino)hepta-2,4,6-trien-3-ol is sourced from PubChem (CID 142053476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).