ethane;ethenol;(1E)-3-[2-(methylamino)ethylamino]buta-1,3-dien-1-ol

C11H24N2O2 — CID 144546746

IUPACethane;ethenol;(1E)-3-[2-(methylamino)ethylamino]buta-1,3-dien-1-ol
SMILESC=C(/C=C/O)NCCNC.C=CO.CC
InChIInChI=1S/C7H14N2O.C2H4O.C2H6/c1-7(3-6-10)9-5-4-8-2;1-2-3;1-2/h3,6,8-10H,1,4-5H2,2H3;2-3H,1H2;1-2H3/b6-3+;;
InChIKeyBDZJBYLLMSNFOJ-RRHCXGJISA-N
MW216.32 g/mol
LogP2.09
Rot. Bonds5

About ethane;ethenol;(1E)-3-[2-(methylamino)ethylamino]buta-1,3-dien-1-ol

ethane;ethenol;(1E)-3-[2-(methylamino)ethylamino]buta-1,3-dien-1-ol (PubChem CID 144546746) has the molecular formula C11H24N2O2 and a molecular weight of 216.32 g/mol. Its IUPAC name is ethane;ethenol;(1E)-3-[2-(methylamino)ethylamino]buta-1,3-dien-1-ol.

Molecular Properties

Compound Nameethane;ethenol;(1E)-3-[2-(methylamino)ethylamino]buta-1,3-dien-1-ol
PubChem CID144546746
Molecular FormulaC11H24N2O2
Molecular Weight216.32 g/mol
Exact Mass216.18
IUPAC Nameethane;ethenol;(1E)-3-[2-(methylamino)ethylamino]buta-1,3-dien-1-ol
SMILESC=C(/C=C/O)NCCNC.C=CO.CC
InChIInChI=1S/C7H14N2O.C2H4O.C2H6/c1-7(3-6-10)9-5-4-8-2;1-2-3;1-2/h3,6,8-10H,1,4-5H2,2H3;2-3H,1H2;1-2H3/b6-3+;;
InChIKeyBDZJBYLLMSNFOJ-RRHCXGJISA-N
XLogP2.09
TPSA64.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.32
LogP ≤ 52.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;ethenol;(1E)-3-[2-(methylamino)ethylamino]buta-1,3-dien-1-ol?
The IUPAC name of ethane;ethenol;(1E)-3-[2-(methylamino)ethylamino]buta-1,3-dien-1-ol (CID 144546746) is ethane;ethenol;(1E)-3-[2-(methylamino)ethylamino]buta-1,3-dien-1-ol.
What is the SMILES notation for ethane;ethenol;(1E)-3-[2-(methylamino)ethylamino]buta-1,3-dien-1-ol?
The canonical SMILES for ethane;ethenol;(1E)-3-[2-(methylamino)ethylamino]buta-1,3-dien-1-ol is C=C(/C=C/O)NCCNC.C=CO.CC.
What is the InChIKey of ethane;ethenol;(1E)-3-[2-(methylamino)ethylamino]buta-1,3-dien-1-ol?
The InChIKey is BDZJBYLLMSNFOJ-RRHCXGJISA-N. The full InChI is InChI=1S/C7H14N2O.C2H4O.C2H6/c1-7(3-6-10)9-5-4-8-2;1-2-3;1-2/h3,6,8-10H,1,4-5H2,2H3;2-3H,1H2;1-2H3/b6-3+;;.
What are the key properties of ethane;ethenol;(1E)-3-[2-(methylamino)ethylamino]buta-1,3-dien-1-ol?
ethane;ethenol;(1E)-3-[2-(methylamino)ethylamino]buta-1,3-dien-1-ol has a molecular weight of 216.32 g/mol, XLogP of 2.09, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethenol;(1E)-3-[2-(methylamino)ethylamino]buta-1,3-dien-1-ol is sourced from PubChem (CID 144546746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).