[1-methoxyimino-1-(4-methylbenzoyl)oxypentan-3-yl] 4-methylbenzoate

C22H25NO5 — CID 175038285

IUPAC[1-methoxyimino-1-(4-methylbenzoyl)oxypentan-3-yl] 4-methylbenzoate
SMILESCCC(CC(=NOC)OC(=O)c1ccc(C)cc1)OC(=O)c1ccc(C)cc1
InChIInChI=1S/C22H25NO5/c1-5-19(27-21(24)17-10-6-15(2)7-11-17)14-20(23-26-4)28-22(25)18-12-8-16(3)9-13-18/h6-13,19H,5,14H2,1-4H3
InChIKeyUCURMVKJUHEDMG-UHFFFAOYSA-N
MW383.44 g/mol
LogP4.45
Rot. Bonds7

About [1-methoxyimino-1-(4-methylbenzoyl)oxypentan-3-yl] 4-methylbenzoate

[1-methoxyimino-1-(4-methylbenzoyl)oxypentan-3-yl] 4-methylbenzoate (PubChem CID 175038285) has the molecular formula C22H25NO5 and a molecular weight of 383.44 g/mol. Its IUPAC name is [1-methoxyimino-1-(4-methylbenzoyl)oxypentan-3-yl] 4-methylbenzoate.

Molecular Properties

Compound Name[1-methoxyimino-1-(4-methylbenzoyl)oxypentan-3-yl] 4-methylbenzoate
PubChem CID175038285
Molecular FormulaC22H25NO5
Molecular Weight383.44 g/mol
Exact Mass383.17
IUPAC Name[1-methoxyimino-1-(4-methylbenzoyl)oxypentan-3-yl] 4-methylbenzoate
SMILESCCC(CC(=NOC)OC(=O)c1ccc(C)cc1)OC(=O)c1ccc(C)cc1
InChIInChI=1S/C22H25NO5/c1-5-19(27-21(24)17-10-6-15(2)7-11-17)14-20(23-26-4)28-22(25)18-12-8-16(3)9-13-18/h6-13,19H,5,14H2,1-4H3
InChIKeyUCURMVKJUHEDMG-UHFFFAOYSA-N
XLogP4.45
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

trimethyl-[2-(4-methylbenzoyl)oxybutyl]azanium
CID 54262739
1,3-dihydroxypropan-2-yl 4-methylbenzoate
CID 66621527
butan-2-yl 4-methylbenzoate;ethane
CID 157040400
1-chloropropyl 4-methylbenzoate
CID 101290044
pentan-3-yl 4-acetylbenzoate
CID 90396441
diheptan-3-yl benzene-1,4-dicarboxylate
CID 66810889
3-(4-methylbenzoyl)oxybutan-2-yl 4-methylbenzoate
CID 71272137
1-hydroxybutan-2-yl 4-hydroxybenzoate
CID 175013058
2,3-bis[(4-methylbenzoyl)oxy]pentanoic acid
CID 169173858
ethane;pentan-3-yl 4-(dimethylamino)benzoate
CID 142196219
methyl 4-methylbenzoate
CID 7455
methyl 4-methylbenzoate
CID 91113291

Frequently Asked Questions

What is the IUPAC name of [1-methoxyimino-1-(4-methylbenzoyl)oxypentan-3-yl] 4-methylbenzoate?
The IUPAC name of [1-methoxyimino-1-(4-methylbenzoyl)oxypentan-3-yl] 4-methylbenzoate (CID 175038285) is [1-methoxyimino-1-(4-methylbenzoyl)oxypentan-3-yl] 4-methylbenzoate.
What is the SMILES notation for [1-methoxyimino-1-(4-methylbenzoyl)oxypentan-3-yl] 4-methylbenzoate?
The canonical SMILES for [1-methoxyimino-1-(4-methylbenzoyl)oxypentan-3-yl] 4-methylbenzoate is CCC(CC(=NOC)OC(=O)c1ccc(C)cc1)OC(=O)c1ccc(C)cc1.
What is the InChIKey of [1-methoxyimino-1-(4-methylbenzoyl)oxypentan-3-yl] 4-methylbenzoate?
The InChIKey is UCURMVKJUHEDMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO5/c1-5-19(27-21(24)17-10-6-15(2)7-11-17)14-20(23-26-4)28-22(25)18-12-8-16(3)9-13-18/h6-13,19H,5,14H2,1-4H3.
What are the key properties of [1-methoxyimino-1-(4-methylbenzoyl)oxypentan-3-yl] 4-methylbenzoate?
[1-methoxyimino-1-(4-methylbenzoyl)oxypentan-3-yl] 4-methylbenzoate has a molecular weight of 383.44 g/mol, XLogP of 4.45, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methoxyimino-1-(4-methylbenzoyl)oxypentan-3-yl] 4-methylbenzoate is sourced from PubChem (CID 175038285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).