4-phenylmethoxybutyl 2,2-dimethylpropanoate

C16H24O3 — CID 56837525

IUPAC4-phenylmethoxybutyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCCCCOCc1ccccc1
InChIInChI=1S/C16H24O3/c1-16(2,3)15(17)19-12-8-7-11-18-13-14-9-5-4-6-10-14/h4-6,9-10H,7-8,11-13H2,1-3H3
InChIKeyFEJLGUZXZHDUNW-UHFFFAOYSA-N
MW264.36 g/mol
LogP3.57
Rot. Bonds7

About 4-phenylmethoxybutyl 2,2-dimethylpropanoate

4-phenylmethoxybutyl 2,2-dimethylpropanoate (PubChem CID 56837525) has the molecular formula C16H24O3 and a molecular weight of 264.36 g/mol. Its IUPAC name is 4-phenylmethoxybutyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name4-phenylmethoxybutyl 2,2-dimethylpropanoate
PubChem CID56837525
Molecular FormulaC16H24O3
Molecular Weight264.36 g/mol
Exact Mass264.17
IUPAC Name4-phenylmethoxybutyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCCCCOCc1ccccc1
InChIInChI=1S/C16H24O3/c1-16(2,3)15(17)19-12-8-7-11-18-13-14-9-5-4-6-10-14/h4-6,9-10H,7-8,11-13H2,1-3H3
InChIKeyFEJLGUZXZHDUNW-UHFFFAOYSA-N
XLogP3.57
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.36
LogP ≤ 53.57
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

dioctyl 2-methyl-2-(8-phenylmethoxyoctyl)propanedioate
CID 170432857
tert-butyl 2-(4-phenylmethoxybutoxy)acetate
CID 176906340
2-amino-2-methyl-N-(4-phenylmethoxybutyl)propanamide
CID 119311846
2-methyl-6-phenylmethoxyhexan-2-ol
CID 130681536
2-oxo-2-(3-phenylmethoxypropoxy)acetic acid
CID 90995825
acetic acid;5-phenylmethoxypentan-1-ol
CID 71441282
dimethyl 2-(3-phenylmethoxypropyl)propanedioate
CID 170992106
5,5-dimethylhexyl 2-phenylmethoxyacetate
CID 138647452
acetic acid;butoxymethylbenzene
CID 139463153
3-[(2S,5S)-4-oxo-5-(phenylmethoxymethyl)oxolan-2-yl]propyl 2,2-dimethylpropanoate
CID 178184638
2-ethyl-2-(2-phenylmethoxyethoxycarbonyl)butanoic acid
CID 54396741
2-(3-phenylmethoxypropoxy)ethyl N-tert-butylcarbamate
CID 91455636

Frequently Asked Questions

What is the IUPAC name of 4-phenylmethoxybutyl 2,2-dimethylpropanoate?
The IUPAC name of 4-phenylmethoxybutyl 2,2-dimethylpropanoate (CID 56837525) is 4-phenylmethoxybutyl 2,2-dimethylpropanoate.
What is the SMILES notation for 4-phenylmethoxybutyl 2,2-dimethylpropanoate?
The canonical SMILES for 4-phenylmethoxybutyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCCCCOCc1ccccc1.
What is the InChIKey of 4-phenylmethoxybutyl 2,2-dimethylpropanoate?
The InChIKey is FEJLGUZXZHDUNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O3/c1-16(2,3)15(17)19-12-8-7-11-18-13-14-9-5-4-6-10-14/h4-6,9-10H,7-8,11-13H2,1-3H3.
What are the key properties of 4-phenylmethoxybutyl 2,2-dimethylpropanoate?
4-phenylmethoxybutyl 2,2-dimethylpropanoate has a molecular weight of 264.36 g/mol, XLogP of 3.57, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenylmethoxybutyl 2,2-dimethylpropanoate is sourced from PubChem (CID 56837525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).