(E,3Z)-3-methoxyimino-4-methylhex-4-en-2-one

C8H13NO2 — CID 88958624

IUPAC(E,3Z)-3-methoxyimino-4-methylhex-4-en-2-one
SMILESC/C=C(C)/C(=N/OC)C(C)=O
InChIInChI=1S/C8H13NO2/c1-5-6(2)8(7(3)10)9-11-4/h5H,1-4H3/b6-5+,9-8-
InChIKeyYNVPGOCYGMTMQP-NKEWZBFXSA-N
MW155.20 g/mol
LogP1.54
Rot. Bonds3

About (E,3Z)-3-methoxyimino-4-methylhex-4-en-2-one

(E,3Z)-3-methoxyimino-4-methylhex-4-en-2-one (PubChem CID 88958624) has the molecular formula C8H13NO2 and a molecular weight of 155.20 g/mol. Its IUPAC name is (E,3Z)-3-methoxyimino-4-methylhex-4-en-2-one.

Molecular Properties

Compound Name(E,3Z)-3-methoxyimino-4-methylhex-4-en-2-one
PubChem CID88958624
Molecular FormulaC8H13NO2
Molecular Weight155.20 g/mol
Exact Mass155.09
IUPAC Name(E,3Z)-3-methoxyimino-4-methylhex-4-en-2-one
SMILESC/C=C(C)/C(=N/OC)C(C)=O
InChIInChI=1S/C8H13NO2/c1-5-6(2)8(7(3)10)9-11-4/h5H,1-4H3/b6-5+,9-8-
InChIKeyYNVPGOCYGMTMQP-NKEWZBFXSA-N
XLogP1.54
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 51.54
H-Bond Donors ≤ 50
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E,3Z)-3-methoxyimino-4-methylhex-4-en-2-one?
The IUPAC name of (E,3Z)-3-methoxyimino-4-methylhex-4-en-2-one (CID 88958624) is (E,3Z)-3-methoxyimino-4-methylhex-4-en-2-one.
What is the SMILES notation for (E,3Z)-3-methoxyimino-4-methylhex-4-en-2-one?
The canonical SMILES for (E,3Z)-3-methoxyimino-4-methylhex-4-en-2-one is C/C=C(C)/C(=N/OC)C(C)=O.
What is the InChIKey of (E,3Z)-3-methoxyimino-4-methylhex-4-en-2-one?
The InChIKey is YNVPGOCYGMTMQP-NKEWZBFXSA-N. The full InChI is InChI=1S/C8H13NO2/c1-5-6(2)8(7(3)10)9-11-4/h5H,1-4H3/b6-5+,9-8-.
What are the key properties of (E,3Z)-3-methoxyimino-4-methylhex-4-en-2-one?
(E,3Z)-3-methoxyimino-4-methylhex-4-en-2-one has a molecular weight of 155.20 g/mol, XLogP of 1.54, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3Z)-3-methoxyimino-4-methylhex-4-en-2-one is sourced from PubChem (CID 88958624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).