(2E)-2-hydroxyimino-4,4,5-trimethylhex-5-en-3-one

C9H15NO2 — CID 14225429

IUPAC(2E)-2-hydroxyimino-4,4,5-trimethylhex-5-en-3-one
SMILESC=C(C)C(C)(C)C(=O)/C(C)=N/O
InChIInChI=1S/C9H15NO2/c1-6(2)9(4,5)8(11)7(3)10-12/h12H,1H2,2-5H3/b10-7+
InChIKeyCYLJFAMHCJAVIC-JXMROGBWSA-N
MW169.22 g/mol
LogP2.01
Rot. Bonds3

About (2E)-2-hydroxyimino-4,4,5-trimethylhex-5-en-3-one

(2E)-2-hydroxyimino-4,4,5-trimethylhex-5-en-3-one (PubChem CID 14225429) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is (2E)-2-hydroxyimino-4,4,5-trimethylhex-5-en-3-one.

Molecular Properties

Compound Name(2E)-2-hydroxyimino-4,4,5-trimethylhex-5-en-3-one
PubChem CID14225429
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name(2E)-2-hydroxyimino-4,4,5-trimethylhex-5-en-3-one
SMILESC=C(C)C(C)(C)C(=O)/C(C)=N/O
InChIInChI=1S/C9H15NO2/c1-6(2)9(4,5)8(11)7(3)10-12/h12H,1H2,2-5H3/b10-7+
InChIKeyCYLJFAMHCJAVIC-JXMROGBWSA-N
XLogP2.01
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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

(E,7Z)-7-hydroxyimino-2,2,5,8,8-pentamethylnon-5-en-3-one
CID 100998587
(3E)-3-hydroxyimino-5-methylhex-5-en-2-one
CID 45085617
5-Methylhex-5-en-2,3-dione 3-oxime
CID 73447335
(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
(4E)-4-hydroxyimino-2,5-dimethylhex-5-en-3-one
CID 13275912
(4Z)-4-hydroxyimino-2,5-dimethylhex-5-en-3-one
CID 13275913
(3Z)-3-hydroxyimino-5-methylhex-5-en-2-one
CID 18471618

Frequently Asked Questions

What is the IUPAC name of (2E)-2-hydroxyimino-4,4,5-trimethylhex-5-en-3-one?
The IUPAC name of (2E)-2-hydroxyimino-4,4,5-trimethylhex-5-en-3-one (CID 14225429) is (2E)-2-hydroxyimino-4,4,5-trimethylhex-5-en-3-one.
What is the SMILES notation for (2E)-2-hydroxyimino-4,4,5-trimethylhex-5-en-3-one?
The canonical SMILES for (2E)-2-hydroxyimino-4,4,5-trimethylhex-5-en-3-one is C=C(C)C(C)(C)C(=O)/C(C)=N/O.
What is the InChIKey of (2E)-2-hydroxyimino-4,4,5-trimethylhex-5-en-3-one?
The InChIKey is CYLJFAMHCJAVIC-JXMROGBWSA-N. The full InChI is InChI=1S/C9H15NO2/c1-6(2)9(4,5)8(11)7(3)10-12/h12H,1H2,2-5H3/b10-7+.
What are the key properties of (2E)-2-hydroxyimino-4,4,5-trimethylhex-5-en-3-one?
(2E)-2-hydroxyimino-4,4,5-trimethylhex-5-en-3-one has a molecular weight of 169.22 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-hydroxyimino-4,4,5-trimethylhex-5-en-3-one is sourced from PubChem (CID 14225429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).