5,5-dimethylhexyl 2-phenylmethoxyacetate

C17H26O3 — CID 138647452

IUPAC5,5-dimethylhexyl 2-phenylmethoxyacetate
SMILESCC(C)(C)CCCCOC(=O)COCc1ccccc1
InChIInChI=1S/C17H26O3/c1-17(2,3)11-7-8-12-20-16(18)14-19-13-15-9-5-4-6-10-15/h4-6,9-10H,7-8,11-14H2,1-3H3
InChIKeyAPLMGPRITKAKMF-UHFFFAOYSA-N
MW278.39 g/mol
LogP3.96
Rot. Bonds8

About 5,5-dimethylhexyl 2-phenylmethoxyacetate

5,5-dimethylhexyl 2-phenylmethoxyacetate (PubChem CID 138647452) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is 5,5-dimethylhexyl 2-phenylmethoxyacetate.

Molecular Properties

Compound Name5,5-dimethylhexyl 2-phenylmethoxyacetate
PubChem CID138647452
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name5,5-dimethylhexyl 2-phenylmethoxyacetate
SMILESCC(C)(C)CCCCOC(=O)COCc1ccccc1
InChIInChI=1S/C17H26O3/c1-17(2,3)11-7-8-12-20-16(18)14-19-13-15-9-5-4-6-10-15/h4-6,9-10H,7-8,11-14H2,1-3H3
InChIKeyAPLMGPRITKAKMF-UHFFFAOYSA-N
XLogP3.96
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5,5-dimethyl-1-phenylmethoxyhexan-2-one
CID 131052640
tert-butyl 2-(4-phenylmethoxybutoxy)acetate
CID 176906340
4-phenylmethoxybutyl 2,2-dimethylpropanoate
CID 56837525
2-tert-butyl-7,7-dimethyl-2-phenylmethoxyoctanoic acid
CID 150922519
N-(3,3-dimethylbutyl)-2-phenylmethoxyacetamide
CID 58756722
2-methyl-6-phenylmethoxyhexan-2-ol
CID 130681536
dioctyl 2-methyl-2-(8-phenylmethoxyoctyl)propanedioate
CID 170432857
octyl 2-[2-oxo-2-(3-phenylpropoxy)ethoxy]acetate
CID 91710114
bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl 2-phenylmethoxyacetate
CID 168835403
ethyl 2-[2-(3,3-difluoro-5-phenylmethoxypentoxy)ethoxy]acetate
CID 138693919
(2S)-2-amino-2-methyl-3-phenylmethoxypropanoic acid
CID 121267296
2-[2-(carboxymethoxy)ethoxy]acetic acid;2-[2-(2-oxo-2-phenylmethoxyethoxy)ethoxy]acetic acid
CID 158939829

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethylhexyl 2-phenylmethoxyacetate?
The IUPAC name of 5,5-dimethylhexyl 2-phenylmethoxyacetate (CID 138647452) is 5,5-dimethylhexyl 2-phenylmethoxyacetate.
What is the SMILES notation for 5,5-dimethylhexyl 2-phenylmethoxyacetate?
The canonical SMILES for 5,5-dimethylhexyl 2-phenylmethoxyacetate is CC(C)(C)CCCCOC(=O)COCc1ccccc1.
What is the InChIKey of 5,5-dimethylhexyl 2-phenylmethoxyacetate?
The InChIKey is APLMGPRITKAKMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O3/c1-17(2,3)11-7-8-12-20-16(18)14-19-13-15-9-5-4-6-10-15/h4-6,9-10H,7-8,11-14H2,1-3H3.
What are the key properties of 5,5-dimethylhexyl 2-phenylmethoxyacetate?
5,5-dimethylhexyl 2-phenylmethoxyacetate has a molecular weight of 278.39 g/mol, XLogP of 3.96, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethylhexyl 2-phenylmethoxyacetate is sourced from PubChem (CID 138647452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).