[2-(N-acetyloxy-C-methylcarbonimidoyl)-5-nonylphenyl] acetate

C21H31NO4 — CID 123925054

IUPAC[2-(N-acetyloxy-C-methylcarbonimidoyl)-5-nonylphenyl] acetate
SMILESCCCCCCCCCc1ccc(C(C)=NOC(C)=O)c(OC(C)=O)c1
InChIInChI=1S/C21H31NO4/c1-5-6-7-8-9-10-11-12-19-13-14-20(16(2)22-26-18(4)24)21(15-19)25-17(3)23/h13-15H,5-12H2,1-4H3
InChIKeyJWEHLTKKECVVKN-UHFFFAOYSA-N
MW361.48 g/mol
LogP5.19
Rot. Bonds11

About [2-(N-acetyloxy-C-methylcarbonimidoyl)-5-nonylphenyl] acetate

[2-(N-acetyloxy-C-methylcarbonimidoyl)-5-nonylphenyl] acetate (PubChem CID 123925054) has the molecular formula C21H31NO4 and a molecular weight of 361.48 g/mol. Its IUPAC name is [2-(N-acetyloxy-C-methylcarbonimidoyl)-5-nonylphenyl] acetate.

Molecular Properties

Compound Name[2-(N-acetyloxy-C-methylcarbonimidoyl)-5-nonylphenyl] acetate
PubChem CID123925054
Molecular FormulaC21H31NO4
Molecular Weight361.48 g/mol
Exact Mass361.23
IUPAC Name[2-(N-acetyloxy-C-methylcarbonimidoyl)-5-nonylphenyl] acetate
SMILESCCCCCCCCCc1ccc(C(C)=NOC(C)=O)c(OC(C)=O)c1
InChIInChI=1S/C21H31NO4/c1-5-6-7-8-9-10-11-12-19-13-14-20(16(2)22-26-18(4)24)21(15-19)25-17(3)23/h13-15H,5-12H2,1-4H3
InChIKeyJWEHLTKKECVVKN-UHFFFAOYSA-N
XLogP5.19
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.48
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]phenyl] acetate
CID 6000615
(6-octylnaphthalen-2-yl) acetate
CID 23026286
sodium 2-acetyloxy-5-dodecylbenzenesulfonate
CID 23674838
(4-decylphenyl) acetate
CID 57064765
(4-acetyloxy-3-heptylphenyl) acetate
CID 15642754
(4-decyl-2-pentanoyloxyphenyl) pentanoate
CID 90024332
[4-dodecyl-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate
CID 90031266
2-(methoxymethoxy)-4-pentadecylbenzoic acid
CID 3756211
bis[2,4-di(nonyl)phenyl] carbonate
CID 141039917
dodecylbenzene;(2-ethylphenyl) acetate
CID 19987880
4-hexadecyl-2-methylbenzoic acid
CID 57019926
disodium;4-dodecylphthalate
CID 158613546

Frequently Asked Questions

What is the IUPAC name of [2-(N-acetyloxy-C-methylcarbonimidoyl)-5-nonylphenyl] acetate?
The IUPAC name of [2-(N-acetyloxy-C-methylcarbonimidoyl)-5-nonylphenyl] acetate (CID 123925054) is [2-(N-acetyloxy-C-methylcarbonimidoyl)-5-nonylphenyl] acetate.
What is the SMILES notation for [2-(N-acetyloxy-C-methylcarbonimidoyl)-5-nonylphenyl] acetate?
The canonical SMILES for [2-(N-acetyloxy-C-methylcarbonimidoyl)-5-nonylphenyl] acetate is CCCCCCCCCc1ccc(C(C)=NOC(C)=O)c(OC(C)=O)c1.
What is the InChIKey of [2-(N-acetyloxy-C-methylcarbonimidoyl)-5-nonylphenyl] acetate?
The InChIKey is JWEHLTKKECVVKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO4/c1-5-6-7-8-9-10-11-12-19-13-14-20(16(2)22-26-18(4)24)21(15-19)25-17(3)23/h13-15H,5-12H2,1-4H3.
What are the key properties of [2-(N-acetyloxy-C-methylcarbonimidoyl)-5-nonylphenyl] acetate?
[2-(N-acetyloxy-C-methylcarbonimidoyl)-5-nonylphenyl] acetate has a molecular weight of 361.48 g/mol, XLogP of 5.19, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-acetyloxy-C-methylcarbonimidoyl)-5-nonylphenyl] acetate is sourced from PubChem (CID 123925054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).