[3-acetyloxy-4-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]phenyl] acetate

C14H15NO6 — CID 6000615

IUPAC[3-acetyloxy-4-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]phenyl] acetate
SMILESCC(=O)O/N=C(/C)c1ccc(OC(C)=O)cc1OC(C)=O
InChIInChI=1S/C14H15NO6/c1-8(15-21-11(4)18)13-6-5-12(19-9(2)16)7-14(13)20-10(3)17/h5-7H,1-4H3/b15-8-
InChIKeyXKNOTTJVKKEVSQ-NVNXTCNLSA-N
MW293.28 g/mol
LogP1.82
Rot. Bonds4

About [3-acetyloxy-4-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]phenyl] acetate

[3-acetyloxy-4-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]phenyl] acetate (PubChem CID 6000615) has the molecular formula C14H15NO6 and a molecular weight of 293.28 g/mol. Its IUPAC name is [3-acetyloxy-4-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]phenyl] acetate.

Molecular Properties

Compound Name[3-acetyloxy-4-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]phenyl] acetate
PubChem CID6000615
Molecular FormulaC14H15NO6
Molecular Weight293.28 g/mol
Exact Mass293.09
IUPAC Name[3-acetyloxy-4-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]phenyl] acetate
SMILESCC(=O)O/N=C(/C)c1ccc(OC(C)=O)cc1OC(C)=O
InChIInChI=1S/C14H15NO6/c1-8(15-21-11(4)18)13-6-5-12(19-9(2)16)7-14(13)20-10(3)17/h5-7H,1-4H3/b15-8-
InChIKeyXKNOTTJVKKEVSQ-NVNXTCNLSA-N
XLogP1.82
TPSA91.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.28
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[3-acetyloxy-4-(2,4-diacetyloxybenzoyl)phenyl] acetate
CID 86176236
[2-(N-acetyloxy-C-methylcarbonimidoyl)-5-nonylphenyl] acetate
CID 123925054
2-(4-acetyloxy-2-hydroxyphenyl)-2-acetyloxyiminoacetic acid
CID 139796632
(3,4-dimethoxyphenyl) acetate
CID 593001
(3-acetyloxy-4-hydroxyphenyl) acetate
CID 54508975
[2-(2-acetyloxy-4-methoxybenzoyl)-5-methoxyphenyl] acetate
CID 121279078
(3-acetyl-4-acetyloxyphenyl) acetate
CID 12746015
methyl 2-acetyloxy-4-methoxybenzoate
CID 91721012
[(Z)-1-(2-methylphenyl)ethylideneamino] acetate
CID 118122967
(3-acetyloxy-4-propylphenyl) acetate
CID 14592780
[3-acetyloxy-4-[(E)-3-(3,4-diacetyloxyphenyl)prop-2-enoyl]phenyl] acetate
CID 15927207
(3-methyl-4-prop-1-en-2-ylphenyl) acetate
CID 21189087

Frequently Asked Questions

What is the IUPAC name of [3-acetyloxy-4-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]phenyl] acetate?
The IUPAC name of [3-acetyloxy-4-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]phenyl] acetate (CID 6000615) is [3-acetyloxy-4-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]phenyl] acetate.
What is the SMILES notation for [3-acetyloxy-4-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]phenyl] acetate?
The canonical SMILES for [3-acetyloxy-4-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]phenyl] acetate is CC(=O)O/N=C(/C)c1ccc(OC(C)=O)cc1OC(C)=O.
What is the InChIKey of [3-acetyloxy-4-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]phenyl] acetate?
The InChIKey is XKNOTTJVKKEVSQ-NVNXTCNLSA-N. The full InChI is InChI=1S/C14H15NO6/c1-8(15-21-11(4)18)13-6-5-12(19-9(2)16)7-14(13)20-10(3)17/h5-7H,1-4H3/b15-8-.
What are the key properties of [3-acetyloxy-4-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]phenyl] acetate?
[3-acetyloxy-4-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]phenyl] acetate has a molecular weight of 293.28 g/mol, XLogP of 1.82, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetyloxy-4-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]phenyl] acetate is sourced from PubChem (CID 6000615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).