1-nitrooxyethyl 5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoate

C17H25NO6 — CID 118520488

IUPAC1-nitrooxyethyl 5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoate
SMILESCc1ccc(C)c(OCCCC(C)(C)C(=O)OC(C)O[N+](=O)[O-])c1
InChIInChI=1S/C17H25NO6/c1-12-7-8-13(2)15(11-12)22-10-6-9-17(4,5)16(19)23-14(3)24-18(20)21/h7-8,11,14H,6,9-10H2,1-5H3
InChIKeyWBZVMZBVJCXKOI-UHFFFAOYSA-N
MW339.39 g/mol
LogP3.59
Rot. Bonds9

About 1-nitrooxyethyl 5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoate

1-nitrooxyethyl 5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoate (PubChem CID 118520488) has the molecular formula C17H25NO6 and a molecular weight of 339.39 g/mol. Its IUPAC name is 1-nitrooxyethyl 5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoate.

Molecular Properties

Compound Name1-nitrooxyethyl 5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoate
PubChem CID118520488
Molecular FormulaC17H25NO6
Molecular Weight339.39 g/mol
Exact Mass339.17
IUPAC Name1-nitrooxyethyl 5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoate
SMILESCc1ccc(C)c(OCCCC(C)(C)C(=O)OC(C)O[N+](=O)[O-])c1
InChIInChI=1S/C17H25NO6/c1-12-7-8-13(2)15(11-12)22-10-6-9-17(4,5)16(19)23-14(3)24-18(20)21/h7-8,11,14H,6,9-10H2,1-5H3
InChIKeyWBZVMZBVJCXKOI-UHFFFAOYSA-N
XLogP3.59
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 59303357
pent-4-ynyl 5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoate
CID 176607282
sodium;5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoic acid;hydride
CID 173009199
5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoic acid;octa-2,4,6-triyne
CID 158659944
N'-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]-4-nitrobenzohydrazide
CID 54784113
5-(2,5-dimethylphenoxy)-N-ethyl-2,2-dimethylpentanamide
CID 54783886
5-(2,5-dimethylphenoxy)-1-[4-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]piperazin-1-yl]-2,2-dimethylpentan-1-one
CID 54784533
5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-(4-methylphenyl)pentanamide
CID 54783593
5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-propylpentanamide
CID 54783506
[4-acetyl-3-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]oxyphenyl] 5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoate
CID 71731109
5-(2,5-dimethylphenoxy)-N-(2-methoxyethyl)-2,2-dimethylpentanamide
CID 54783531
2-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]-4-nitrobenzoic acid
CID 141462015

Frequently Asked Questions

What is the IUPAC name of 1-nitrooxyethyl 5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoate?
The IUPAC name of 1-nitrooxyethyl 5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoate (CID 118520488) is 1-nitrooxyethyl 5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoate.
What is the SMILES notation for 1-nitrooxyethyl 5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoate?
The canonical SMILES for 1-nitrooxyethyl 5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoate is Cc1ccc(C)c(OCCCC(C)(C)C(=O)OC(C)O[N+](=O)[O-])c1.
What is the InChIKey of 1-nitrooxyethyl 5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoate?
The InChIKey is WBZVMZBVJCXKOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO6/c1-12-7-8-13(2)15(11-12)22-10-6-9-17(4,5)16(19)23-14(3)24-18(20)21/h7-8,11,14H,6,9-10H2,1-5H3.
What are the key properties of 1-nitrooxyethyl 5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoate?
1-nitrooxyethyl 5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoate has a molecular weight of 339.39 g/mol, XLogP of 3.59, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitrooxyethyl 5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoate is sourced from PubChem (CID 118520488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).