3-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]oxy-4-(trimethylazaniumyl)butanoate

C22H35NO5 — CID 59303357

IUPAC3-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]oxy-4-(trimethylazaniumyl)butanoate
SMILESCc1ccc(C)c(OCCCC(C)(C)C(=O)OC(CC(=O)[O-])C[N+](C)(C)C)c1
InChIInChI=1S/C22H35NO5/c1-16-9-10-17(2)19(13-16)27-12-8-11-22(3,4)21(26)28-18(14-20(24)25)15-23(5,6)7/h9-10,13,18H,8,11-12,14-15H2,1-7H3
InChIKeyQHWZESMYEPNGGC-UHFFFAOYSA-N
MW393.52 g/mol
LogP2.25
Rot. Bonds11

About 3-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]oxy-4-(trimethylazaniumyl)butanoate

3-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]oxy-4-(trimethylazaniumyl)butanoate (PubChem CID 59303357) has the molecular formula C22H35NO5 and a molecular weight of 393.52 g/mol. Its IUPAC name is 3-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]oxy-4-(trimethylazaniumyl)butanoate.

Molecular Properties

Compound Name3-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]oxy-4-(trimethylazaniumyl)butanoate
PubChem CID59303357
Molecular FormulaC22H35NO5
Molecular Weight393.52 g/mol
Exact Mass393.25
IUPAC Name3-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]oxy-4-(trimethylazaniumyl)butanoate
SMILESCc1ccc(C)c(OCCCC(C)(C)C(=O)OC(CC(=O)[O-])C[N+](C)(C)C)c1
InChIInChI=1S/C22H35NO5/c1-16-9-10-17(2)19(13-16)27-12-8-11-22(3,4)21(26)28-18(14-20(24)25)15-23(5,6)7/h9-10,13,18H,8,11-12,14-15H2,1-7H3
InChIKeyQHWZESMYEPNGGC-UHFFFAOYSA-N
XLogP2.25
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.52
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-nitrooxyethyl 5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoate
CID 118520488
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
pent-4-ynyl 5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoate
CID 176607282
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-propylpentanamide
CID 54783506
5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-(4-methylphenyl)pentanamide
CID 54783593
[4-acetyl-3-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]oxyphenyl] 5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoate
CID 71731109
(3-methyl-3-nitroso-2,4-dioxohexyl) 5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoate
CID 18710721
5-(2,5-dimethylphenoxy)-N-(2-methoxyethyl)-2,2-dimethylpentanamide
CID 54783531
N'-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]-4-nitrobenzohydrazide
CID 54784113

Frequently Asked Questions

What is the IUPAC name of 3-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]oxy-4-(trimethylazaniumyl)butanoate?
The IUPAC name of 3-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]oxy-4-(trimethylazaniumyl)butanoate (CID 59303357) is 3-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]oxy-4-(trimethylazaniumyl)butanoate.
What is the SMILES notation for 3-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]oxy-4-(trimethylazaniumyl)butanoate?
The canonical SMILES for 3-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]oxy-4-(trimethylazaniumyl)butanoate is Cc1ccc(C)c(OCCCC(C)(C)C(=O)OC(CC(=O)[O-])C[N+](C)(C)C)c1.
What is the InChIKey of 3-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]oxy-4-(trimethylazaniumyl)butanoate?
The InChIKey is QHWZESMYEPNGGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35NO5/c1-16-9-10-17(2)19(13-16)27-12-8-11-22(3,4)21(26)28-18(14-20(24)25)15-23(5,6)7/h9-10,13,18H,8,11-12,14-15H2,1-7H3.
What are the key properties of 3-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]oxy-4-(trimethylazaniumyl)butanoate?
3-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]oxy-4-(trimethylazaniumyl)butanoate has a molecular weight of 393.52 g/mol, XLogP of 2.25, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]oxy-4-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 59303357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).