methyl 3-[(E,3Z)-3-acetyloxyimino-2-methylprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate

C13H19NO4 — CID 89287290

IUPACmethyl 3-[(E,3Z)-3-acetyloxyimino-2-methylprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
SMILESCOC(=O)C1C(/C=C(C)/C=N\OC(C)=O)C1(C)C
InChIInChI=1S/C13H19NO4/c1-8(7-14-18-9(2)15)6-10-11(12(16)17-5)13(10,3)4/h6-7,10-11H,1-5H3/b8-6+,14-7-
InChIKeyNLCBCBXMMLRYKZ-XOZCIUQBSA-N
MW253.30 g/mol
LogP1.93
Rot. Bonds4

About methyl 3-[(E,3Z)-3-acetyloxyimino-2-methylprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate

methyl 3-[(E,3Z)-3-acetyloxyimino-2-methylprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 89287290) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is methyl 3-[(E,3Z)-3-acetyloxyimino-2-methylprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(E,3Z)-3-acetyloxyimino-2-methylprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID89287290
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Namemethyl 3-[(E,3Z)-3-acetyloxyimino-2-methylprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
SMILESCOC(=O)C1C(/C=C(C)/C=N\OC(C)=O)C1(C)C
InChIInChI=1S/C13H19NO4/c1-8(7-14-18-9(2)15)6-10-11(12(16)17-5)13(10,3)4/h6-7,10-11H,1-5H3/b8-6+,14-7-
InChIKeyNLCBCBXMMLRYKZ-XOZCIUQBSA-N
XLogP1.93
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

cis-methyl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 10965156
trans-methyl (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 7023133
cis-methyl (1R,3S)-3-[(E)-2-chloro-2-fluoroethenyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 10932662
cis-(1R,3R)-3-(3-ethoxyimino-2-methylprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 91164593
cis-tert-butyl (1R,3R)-3-[(E,3E)-3-hydroxyimino-2-methylprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 140540652
cis-tert-butyl (1R,3R)-2,2-dimethyl-3-[(E,3E)-2-methyl-3-prop-2-ynoxyiminoprop-1-enyl]cyclopropane-1-carboxylate
CID 140540653
cis-methyl (1R,3R)-3-[(Z)-2-cyano-2-methoxyethenyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 71273424
cis-(1R,3R)-2,2-dimethyl-3-[(3E)-2-methyl-3-propoxyiminoprop-1-enyl]cyclopropane-1-carboxylic acid
CID 87400727
methyl 3-[(Z)-2-formylhex-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 87347645
cis-methyl (1R,3R)-2,2-dimethyl-3-[(E)-2-methyl-3-oxoprop-1-enyl]cyclopropane-1-carboxylate;cis-methyl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate;(E)-3-[(1R,3R)-3-methoxycarbonyl-2,2-dimethylcyclopropyl]-2-methylprop-2-enoic acid;molecular oxygen;selenium dioxide
CID 161487616
cis-(1R,3R)-2,2-dimethyl-3-[(3E)-2-methyl-3-prop-2-ynoxyiminoprop-1-enyl]cyclopropane-1-carboxylic acid
CID 87401301
(Z)-3-(3-methoxycarbonyl-2,2-dimethylcyclopropyl)prop-2-enoic acid
CID 139635749

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(E,3Z)-3-acetyloxyimino-2-methylprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of methyl 3-[(E,3Z)-3-acetyloxyimino-2-methylprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate (CID 89287290) is methyl 3-[(E,3Z)-3-acetyloxyimino-2-methylprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for methyl 3-[(E,3Z)-3-acetyloxyimino-2-methylprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for methyl 3-[(E,3Z)-3-acetyloxyimino-2-methylprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate is COC(=O)C1C(/C=C(C)/C=N\OC(C)=O)C1(C)C.
What is the InChIKey of methyl 3-[(E,3Z)-3-acetyloxyimino-2-methylprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is NLCBCBXMMLRYKZ-XOZCIUQBSA-N. The full InChI is InChI=1S/C13H19NO4/c1-8(7-14-18-9(2)15)6-10-11(12(16)17-5)13(10,3)4/h6-7,10-11H,1-5H3/b8-6+,14-7-.
What are the key properties of methyl 3-[(E,3Z)-3-acetyloxyimino-2-methylprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
methyl 3-[(E,3Z)-3-acetyloxyimino-2-methylprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 253.30 g/mol, XLogP of 1.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(E,3Z)-3-acetyloxyimino-2-methylprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 89287290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).