(3E)-3-methoxyiminohexane-2,5-dione

C7H11NO3 — CID 59870699

IUPAC(3E)-3-methoxyiminohexane-2,5-dione
SMILESCO/N=C(\CC(C)=O)C(C)=O
InChIInChI=1S/C7H11NO3/c1-5(9)4-7(6(2)10)8-11-3/h4H2,1-3H3/b8-7+
InChIKeyYTHHIYNAYAXMKI-BQYQJAHWSA-N
MW157.17 g/mol
LogP0.56
Rot. Bonds4

About (3E)-3-methoxyiminohexane-2,5-dione

(3E)-3-methoxyiminohexane-2,5-dione (PubChem CID 59870699) has the molecular formula C7H11NO3 and a molecular weight of 157.17 g/mol. Its IUPAC name is (3E)-3-methoxyiminohexane-2,5-dione.

Molecular Properties

Compound Name(3E)-3-methoxyiminohexane-2,5-dione
PubChem CID59870699
Molecular FormulaC7H11NO3
Molecular Weight157.17 g/mol
Exact Mass157.07
IUPAC Name(3E)-3-methoxyiminohexane-2,5-dione
SMILESCO/N=C(\CC(C)=O)C(C)=O
InChIInChI=1S/C7H11NO3/c1-5(9)4-7(6(2)10)8-11-3/h4H2,1-3H3/b8-7+
InChIKeyYTHHIYNAYAXMKI-BQYQJAHWSA-N
XLogP0.56
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.17
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

(3Z)-3-methoxyiminooctane-2,5-dione
CID 58202322
ethyl (2E)-2-methoxyimino-4-oxopentaneperoxoate
CID 118355618
(4Z)-4-methoxyimino-1-phenylsulfanylhexane-2,5-dione
CID 90854139
dimethyl (2E)-2-methoxyiminobutanedioate
CID 5365394
dimethyl (2E)-2-methoxyiminopentanedioate
CID 5365354
methyl 3-methoxyiminobutanoate
CID 72729968
pentane-2,4-dione;propan-2-one;ruthenium
CID 175213221
(3E)-3-tert-butylsulfanyliminohexane-2,5-dione
CID 11390277
Lithium pentane-2,4-dione
CID 86735745
(E)-N-methoxybutan-2-imine;methyl acetate
CID 91150497
ethyl 2-methoxyimino-5,5-dimethyl-4-oxohexanoate
CID 76750210
dioxomolybdenum;pentane-2,4-dione
CID 160782783

Frequently Asked Questions

What is the IUPAC name of (3E)-3-methoxyiminohexane-2,5-dione?
The IUPAC name of (3E)-3-methoxyiminohexane-2,5-dione (CID 59870699) is (3E)-3-methoxyiminohexane-2,5-dione.
What is the SMILES notation for (3E)-3-methoxyiminohexane-2,5-dione?
The canonical SMILES for (3E)-3-methoxyiminohexane-2,5-dione is CO/N=C(\CC(C)=O)C(C)=O.
What is the InChIKey of (3E)-3-methoxyiminohexane-2,5-dione?
The InChIKey is YTHHIYNAYAXMKI-BQYQJAHWSA-N. The full InChI is InChI=1S/C7H11NO3/c1-5(9)4-7(6(2)10)8-11-3/h4H2,1-3H3/b8-7+.
What are the key properties of (3E)-3-methoxyiminohexane-2,5-dione?
(3E)-3-methoxyiminohexane-2,5-dione has a molecular weight of 157.17 g/mol, XLogP of 0.56, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-methoxyiminohexane-2,5-dione is sourced from PubChem (CID 59870699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).