(E,7Z)-7-hydroxyimino-2,2,5,8,8-pentamethylnon-5-en-3-one

C14H25NO2 — CID 100998587

IUPAC(E,7Z)-7-hydroxyimino-2,2,5,8,8-pentamethylnon-5-en-3-one
SMILESC/C(=C\C(=N\O)C(C)(C)C)CC(=O)C(C)(C)C
InChIInChI=1S/C14H25NO2/c1-10(9-12(16)14(5,6)7)8-11(15-17)13(2,3)4/h8,17H,9H2,1-7H3/b10-8+,15-11-
InChIKeyMWOIOBQLPTTWTE-TYQAZIJWSA-N
MW239.36 g/mol
LogP3.81
Rot. Bonds3

About (E,7Z)-7-hydroxyimino-2,2,5,8,8-pentamethylnon-5-en-3-one

(E,7Z)-7-hydroxyimino-2,2,5,8,8-pentamethylnon-5-en-3-one (PubChem CID 100998587) has the molecular formula C14H25NO2 and a molecular weight of 239.36 g/mol. Its IUPAC name is (E,7Z)-7-hydroxyimino-2,2,5,8,8-pentamethylnon-5-en-3-one.

Molecular Properties

Compound Name(E,7Z)-7-hydroxyimino-2,2,5,8,8-pentamethylnon-5-en-3-one
PubChem CID100998587
Molecular FormulaC14H25NO2
Molecular Weight239.36 g/mol
Exact Mass239.19
IUPAC Name(E,7Z)-7-hydroxyimino-2,2,5,8,8-pentamethylnon-5-en-3-one
SMILESC/C(=C\C(=N\O)C(C)(C)C)CC(=O)C(C)(C)C
InChIInChI=1S/C14H25NO2/c1-10(9-12(16)14(5,6)7)8-11(15-17)13(2,3)4/h8,17H,9H2,1-7H3/b10-8+,15-11-
InChIKeyMWOIOBQLPTTWTE-TYQAZIJWSA-N
XLogP3.81
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(Z,7Z)-7-hydroxyimino-2,2,5,8,8-pentamethylnon-4-en-3-one
CID 134891931
2,4-Ditert-butyl-6-methoxyiminocyclohexa-2,4-dien-1-one
CID 73839626
3,5-Ditert-butyl-6-methoxyiminocyclohexa-2,4-dien-1-one
CID 123547679
5-Imino-3,3,7-trimethyloct-6-en-4-one
CID 143460352
(2E,7E,9E)-9-hydroxyimino-5,5,10,10-tetramethylundeca-2,7-dien-4-one
CID 155027493
2-Hydroxyimino-5-methylcyclohex-3-en-1-one
CID 164000336
3-tert-butyl-5-[(E)-N-methoxy-C-methylcarbonimidoyl]cyclohexa-3,5-diene-1,2-dione
CID 10704909
(Z,7Z)-7-hydroxyimino-2,2,5,8,8-pentamethylnon-5-en-3-one
CID 11481842
(Z,7E)-7-hydroxyimino-2,2,5,8,8-pentamethylnon-5-en-3-one
CID 12141760
(E,7E)-7-hydroxyimino-2,2,5,8,8-pentamethylnon-5-en-3-one
CID 12142792
(2E)-2-hydroxyimino-4,4,5-trimethylhex-5-en-3-one
CID 14225429
(6Z)-2,4-ditert-butyl-6-methoxyiminocyclohexa-2,4-dien-1-one
CID 21783330

Frequently Asked Questions

What is the IUPAC name of (E,7Z)-7-hydroxyimino-2,2,5,8,8-pentamethylnon-5-en-3-one?
The IUPAC name of (E,7Z)-7-hydroxyimino-2,2,5,8,8-pentamethylnon-5-en-3-one (CID 100998587) is (E,7Z)-7-hydroxyimino-2,2,5,8,8-pentamethylnon-5-en-3-one.
What is the SMILES notation for (E,7Z)-7-hydroxyimino-2,2,5,8,8-pentamethylnon-5-en-3-one?
The canonical SMILES for (E,7Z)-7-hydroxyimino-2,2,5,8,8-pentamethylnon-5-en-3-one is C/C(=C\C(=N\O)C(C)(C)C)CC(=O)C(C)(C)C.
What is the InChIKey of (E,7Z)-7-hydroxyimino-2,2,5,8,8-pentamethylnon-5-en-3-one?
The InChIKey is MWOIOBQLPTTWTE-TYQAZIJWSA-N. The full InChI is InChI=1S/C14H25NO2/c1-10(9-12(16)14(5,6)7)8-11(15-17)13(2,3)4/h8,17H,9H2,1-7H3/b10-8+,15-11-.
What are the key properties of (E,7Z)-7-hydroxyimino-2,2,5,8,8-pentamethylnon-5-en-3-one?
(E,7Z)-7-hydroxyimino-2,2,5,8,8-pentamethylnon-5-en-3-one has a molecular weight of 239.36 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,7Z)-7-hydroxyimino-2,2,5,8,8-pentamethylnon-5-en-3-one is sourced from PubChem (CID 100998587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).