(4E,8Z,10Z)-8-ethenyl-4-hydroxy-3-iminododeca-4,8,10-trien-2-one

C14H19NO2 — CID 129301987

IUPAC(4E,8Z,10Z)-8-ethenyl-4-hydroxy-3-iminododeca-4,8,10-trien-2-one
SMILES[H]/N=C(C(C)=O)/C(O)=C\CC/C(C=C)=C/C=C\C
InChIInChI=1S/C14H19NO2/c1-4-6-8-12(5-2)9-7-10-13(17)14(15)11(3)16/h4-6,8,10,15,17H,2,7,9H2,1,3H3/b6-4-,12-8+,13-10+,15-14+
InChIKeyHMBUOIPOFMEHCF-XAPAHQAZSA-N
MW233.31 g/mol
LogP3.51
Rot. Bonds7

About (4E,8Z,10Z)-8-ethenyl-4-hydroxy-3-iminododeca-4,8,10-trien-2-one

(4E,8Z,10Z)-8-ethenyl-4-hydroxy-3-iminododeca-4,8,10-trien-2-one (PubChem CID 129301987) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is (4E,8Z,10Z)-8-ethenyl-4-hydroxy-3-iminododeca-4,8,10-trien-2-one.

Molecular Properties

Compound Name(4E,8Z,10Z)-8-ethenyl-4-hydroxy-3-iminododeca-4,8,10-trien-2-one
PubChem CID129301987
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name(4E,8Z,10Z)-8-ethenyl-4-hydroxy-3-iminododeca-4,8,10-trien-2-one
SMILES[H]/N=C(C(C)=O)/C(O)=C\CC/C(C=C)=C/C=C\C
InChIInChI=1S/C14H19NO2/c1-4-6-8-12(5-2)9-7-10-13(17)14(15)11(3)16/h4-6,8,10,15,17H,2,7,9H2,1,3H3/b6-4-,12-8+,13-10+,15-14+
InChIKeyHMBUOIPOFMEHCF-XAPAHQAZSA-N
XLogP3.51
TPSA61.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4E,8Z,10Z)-8-ethenyl-4-hydroxy-3-iminododeca-4,8,10-trien-2-one?
The IUPAC name of (4E,8Z,10Z)-8-ethenyl-4-hydroxy-3-iminododeca-4,8,10-trien-2-one (CID 129301987) is (4E,8Z,10Z)-8-ethenyl-4-hydroxy-3-iminododeca-4,8,10-trien-2-one.
What is the SMILES notation for (4E,8Z,10Z)-8-ethenyl-4-hydroxy-3-iminododeca-4,8,10-trien-2-one?
The canonical SMILES for (4E,8Z,10Z)-8-ethenyl-4-hydroxy-3-iminododeca-4,8,10-trien-2-one is [H]/N=C(C(C)=O)/C(O)=C\CC/C(C=C)=C/C=C\C.
What is the InChIKey of (4E,8Z,10Z)-8-ethenyl-4-hydroxy-3-iminododeca-4,8,10-trien-2-one?
The InChIKey is HMBUOIPOFMEHCF-XAPAHQAZSA-N. The full InChI is InChI=1S/C14H19NO2/c1-4-6-8-12(5-2)9-7-10-13(17)14(15)11(3)16/h4-6,8,10,15,17H,2,7,9H2,1,3H3/b6-4-,12-8+,13-10+,15-14+.
What are the key properties of (4E,8Z,10Z)-8-ethenyl-4-hydroxy-3-iminododeca-4,8,10-trien-2-one?
(4E,8Z,10Z)-8-ethenyl-4-hydroxy-3-iminododeca-4,8,10-trien-2-one has a molecular weight of 233.31 g/mol, XLogP of 3.51, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,8Z,10Z)-8-ethenyl-4-hydroxy-3-iminododeca-4,8,10-trien-2-one is sourced from PubChem (CID 129301987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).