[(E)-4-hydroxyimino-3-methylbut-2-enyl] acetate

C7H11NO3 — CID 173452291

IUPAC[(E)-4-hydroxyimino-3-methylbut-2-enyl] acetate
SMILESCC(=O)OC/C=C(\C)C=NO
InChIInChI=1S/C7H11NO3/c1-6(5-8-10)3-4-11-7(2)9/h3,5,10H,4H2,1-2H3/b6-3+,8-5?
InChIKeySHLHBVVCTSIYGL-FUWFNNSQSA-N
MW157.17 g/mol
LogP0.96
Rot. Bonds3

About [(E)-4-hydroxyimino-3-methylbut-2-enyl] acetate

[(E)-4-hydroxyimino-3-methylbut-2-enyl] acetate (PubChem CID 173452291) has the molecular formula C7H11NO3 and a molecular weight of 157.17 g/mol. Its IUPAC name is [(E)-4-hydroxyimino-3-methylbut-2-enyl] acetate.

Molecular Properties

Compound Name[(E)-4-hydroxyimino-3-methylbut-2-enyl] acetate
PubChem CID173452291
Molecular FormulaC7H11NO3
Molecular Weight157.17 g/mol
Exact Mass157.07
IUPAC Name[(E)-4-hydroxyimino-3-methylbut-2-enyl] acetate
SMILESCC(=O)OC/C=C(\C)C=NO
InChIInChI=1S/C7H11NO3/c1-6(5-8-10)3-4-11-7(2)9/h3,5,10H,4H2,1-2H3/b6-3+,8-5?
InChIKeySHLHBVVCTSIYGL-FUWFNNSQSA-N
XLogP0.96
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.17
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

3-methylbut-2-enyl acetate
CID 87304509
[(2E,4E)-6-hydroxy-3-methylhexa-2,4-dienyl] acetate
CID 88832469
(6-chloro-3-methylhexa-2,4-dienyl) acetate
CID 156769956
[(Z)-3-methoxybut-2-enyl] acetate
CID 135086169
(3,7-dimethyl-8-oxoocta-2,4,6-trienyl) acetate
CID 54347723
[(E)-3-methyl-7-oxooct-2-enyl] acetate
CID 11019848
[(Z)-4-chloro-3-methyl-4-oxobut-2-enyl] acetate
CID 71477006
[(Z)-3-methylhex-2-en-4-ynyl] acetate
CID 15758025
[(E)-3-(acetyloxymethyl)pent-2-enyl] acetate
CID 15254391
butan-2-one;prop-2-enyl acetate
CID 118347758
[(2E)-4-(acetyloxymethyl)-3-trimethylsilylpenta-2,4-dienyl] acetate
CID 134980171
[(2E,4Z)-4,6-diacetyloxyhexa-2,4-dienyl] acetate
CID 101000206

Frequently Asked Questions

What is the IUPAC name of [(E)-4-hydroxyimino-3-methylbut-2-enyl] acetate?
The IUPAC name of [(E)-4-hydroxyimino-3-methylbut-2-enyl] acetate (CID 173452291) is [(E)-4-hydroxyimino-3-methylbut-2-enyl] acetate.
What is the SMILES notation for [(E)-4-hydroxyimino-3-methylbut-2-enyl] acetate?
The canonical SMILES for [(E)-4-hydroxyimino-3-methylbut-2-enyl] acetate is CC(=O)OC/C=C(\C)C=NO.
What is the InChIKey of [(E)-4-hydroxyimino-3-methylbut-2-enyl] acetate?
The InChIKey is SHLHBVVCTSIYGL-FUWFNNSQSA-N. The full InChI is InChI=1S/C7H11NO3/c1-6(5-8-10)3-4-11-7(2)9/h3,5,10H,4H2,1-2H3/b6-3+,8-5?.
What are the key properties of [(E)-4-hydroxyimino-3-methylbut-2-enyl] acetate?
[(E)-4-hydroxyimino-3-methylbut-2-enyl] acetate has a molecular weight of 157.17 g/mol, XLogP of 0.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-hydroxyimino-3-methylbut-2-enyl] acetate is sourced from PubChem (CID 173452291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).