(3E)-3-hydroxyimino-4-methylpent-4-en-2-one

C6H9NO2 — CID 45085265

IUPAC(3E)-3-hydroxyimino-4-methylpent-4-en-2-one
SMILESC=C(C)/C(=N\O)C(C)=O
InChIInChI=1S/C6H9NO2/c1-4(2)6(7-9)5(3)8/h9H,1H2,2-3H3/b7-6+
InChIKeyXMZMSIIJEGUFKN-VOTSOKGWSA-N
MW127.14 g/mol
LogP0.98
Rot. Bonds2

About (3E)-3-hydroxyimino-4-methylpent-4-en-2-one

(3E)-3-hydroxyimino-4-methylpent-4-en-2-one (PubChem CID 45085265) has the molecular formula C6H9NO2 and a molecular weight of 127.14 g/mol. Its IUPAC name is (3E)-3-hydroxyimino-4-methylpent-4-en-2-one.

Molecular Properties

Compound Name(3E)-3-hydroxyimino-4-methylpent-4-en-2-one
PubChem CID45085265
Molecular FormulaC6H9NO2
Molecular Weight127.14 g/mol
Exact Mass127.06
IUPAC Name(3E)-3-hydroxyimino-4-methylpent-4-en-2-one
SMILESC=C(C)/C(=N\O)C(C)=O
InChIInChI=1S/C6H9NO2/c1-4(2)6(7-9)5(3)8/h9H,1H2,2-3H3/b7-6+
InChIKeyXMZMSIIJEGUFKN-VOTSOKGWSA-N
XLogP0.98
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.14
LogP ≤ 50.98
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': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3E)-3-hydroxyiminohex-5-en-2-one
CID 14225425
(3E)-3-hydroxyimino-5-methylhex-5-en-2-one
CID 45085617
1-Hexene-4,5-dione 4-oxime
CID 71434845
5-Methylhex-5-en-2,3-dione 3-oxime
CID 73447335
(E,3Z)-3-methoxyimino-4-methylhex-4-en-2-one
CID 88958624
(3Z)-3-hydroxyiminohex-5-en-2-one
CID 92978706
4-Methoxyimino-5-methylhex-5-en-2-one
CID 123810091
3-Imino-4-methylpent-4-en-2-one
CID 143907684
(4E)-4-hydroxyimino-2,5-dimethylhex-5-en-3-one
CID 13275912
(4Z)-4-hydroxyimino-2,5-dimethylhex-5-en-3-one
CID 13275913
(3E)-3-hydroxyimino-6-methylhept-6-en-2-one
CID 14225426
(3Z)-3-hydroxyimino-5-methylhex-5-en-2-one
CID 18471618

Frequently Asked Questions

What is the IUPAC name of (3E)-3-hydroxyimino-4-methylpent-4-en-2-one?
The IUPAC name of (3E)-3-hydroxyimino-4-methylpent-4-en-2-one (CID 45085265) is (3E)-3-hydroxyimino-4-methylpent-4-en-2-one.
What is the SMILES notation for (3E)-3-hydroxyimino-4-methylpent-4-en-2-one?
The canonical SMILES for (3E)-3-hydroxyimino-4-methylpent-4-en-2-one is C=C(C)/C(=N\O)C(C)=O.
What is the InChIKey of (3E)-3-hydroxyimino-4-methylpent-4-en-2-one?
The InChIKey is XMZMSIIJEGUFKN-VOTSOKGWSA-N. The full InChI is InChI=1S/C6H9NO2/c1-4(2)6(7-9)5(3)8/h9H,1H2,2-3H3/b7-6+.
What are the key properties of (3E)-3-hydroxyimino-4-methylpent-4-en-2-one?
(3E)-3-hydroxyimino-4-methylpent-4-en-2-one has a molecular weight of 127.14 g/mol, XLogP of 0.98, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-hydroxyimino-4-methylpent-4-en-2-one is sourced from PubChem (CID 45085265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).