[(2Z)-2-hydroxyimino-2-[(4R)-4,5,5-trimethylcyclopenten-1-yl]ethyl] acetate

C12H19NO3 — CID 135039108

IUPAC[(2Z)-2-hydroxyimino-2-[(4R)-4,5,5-trimethylcyclopenten-1-yl]ethyl] acetate
SMILESCC(=O)OC/C(=N\O)C1=CC[C@@H](C)C1(C)C
InChIInChI=1S/C12H19NO3/c1-8-5-6-10(12(8,3)4)11(13-15)7-16-9(2)14/h6,8,15H,5,7H2,1-4H3/b13-11+/t8-/m1/s1
InChIKeyOXIWZOVLGYWRGV-DJTJNUHNSA-N
MW225.29 g/mol
LogP2.37
Rot. Bonds3

About [(2Z)-2-hydroxyimino-2-[(4R)-4,5,5-trimethylcyclopenten-1-yl]ethyl] acetate

[(2Z)-2-hydroxyimino-2-[(4R)-4,5,5-trimethylcyclopenten-1-yl]ethyl] acetate (PubChem CID 135039108) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is [(2Z)-2-hydroxyimino-2-[(4R)-4,5,5-trimethylcyclopenten-1-yl]ethyl] acetate.

Molecular Properties

Compound Name[(2Z)-2-hydroxyimino-2-[(4R)-4,5,5-trimethylcyclopenten-1-yl]ethyl] acetate
PubChem CID135039108
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name[(2Z)-2-hydroxyimino-2-[(4R)-4,5,5-trimethylcyclopenten-1-yl]ethyl] acetate
SMILESCC(=O)OC/C(=N\O)C1=CC[C@@H](C)C1(C)C
InChIInChI=1S/C12H19NO3/c1-8-5-6-10(12(8,3)4)11(13-15)7-16-9(2)14/h6,8,15H,5,7H2,1-4H3/b13-11+/t8-/m1/s1
InChIKeyOXIWZOVLGYWRGV-DJTJNUHNSA-N
XLogP2.37
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 52.37
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

N-[1-[(4R)-4,5,5-trimethylcyclopenten-1-yl]ethenyl]acetamide
CID 135012318
[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]methyl acetate
CID 101036086
[2-[4-(1-ethoxyethyl)phenyl]-2-hydroxyiminoethyl] acetate
CID 175507003
[2-oxo-2-(1,2,2,3-tetramethylcyclopentyl)ethyl] acetate
CID 2750743
(3-hydroxyimino-2-oxobutyl) acetate
CID 131227910
[2-[(1S,2R,11S,12S,16S)-2,16-dimethyl-6-oxo-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,14-dien-15-yl]-2-oxoethyl] acetate
CID 88652453
[(3Z)-3-(1-acetyloxypropan-2-ylidene)-2,2-dimethylcyclobutyl]methyl acetate
CID 155766065
[2-[(3S,5S,10S,13S)-3-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 59006293
[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl acetate
CID 11435490
1-iodo-4,5,5-trimethylcyclopentene
CID 134856113
[2-[(8S,9S,10R,13S,14S)-10,13-dimethyl-3,11-dioxo-7,8,9,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 71749276
[2-[(8S,9S,10R,13S,14S)-6-fluoro-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 70422020

Frequently Asked Questions

What is the IUPAC name of [(2Z)-2-hydroxyimino-2-[(4R)-4,5,5-trimethylcyclopenten-1-yl]ethyl] acetate?
The IUPAC name of [(2Z)-2-hydroxyimino-2-[(4R)-4,5,5-trimethylcyclopenten-1-yl]ethyl] acetate (CID 135039108) is [(2Z)-2-hydroxyimino-2-[(4R)-4,5,5-trimethylcyclopenten-1-yl]ethyl] acetate.
What is the SMILES notation for [(2Z)-2-hydroxyimino-2-[(4R)-4,5,5-trimethylcyclopenten-1-yl]ethyl] acetate?
The canonical SMILES for [(2Z)-2-hydroxyimino-2-[(4R)-4,5,5-trimethylcyclopenten-1-yl]ethyl] acetate is CC(=O)OC/C(=N\O)C1=CC[C@@H](C)C1(C)C.
What is the InChIKey of [(2Z)-2-hydroxyimino-2-[(4R)-4,5,5-trimethylcyclopenten-1-yl]ethyl] acetate?
The InChIKey is OXIWZOVLGYWRGV-DJTJNUHNSA-N. The full InChI is InChI=1S/C12H19NO3/c1-8-5-6-10(12(8,3)4)11(13-15)7-16-9(2)14/h6,8,15H,5,7H2,1-4H3/b13-11+/t8-/m1/s1.
What are the key properties of [(2Z)-2-hydroxyimino-2-[(4R)-4,5,5-trimethylcyclopenten-1-yl]ethyl] acetate?
[(2Z)-2-hydroxyimino-2-[(4R)-4,5,5-trimethylcyclopenten-1-yl]ethyl] acetate has a molecular weight of 225.29 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z)-2-hydroxyimino-2-[(4R)-4,5,5-trimethylcyclopenten-1-yl]ethyl] acetate is sourced from PubChem (CID 135039108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).