3-(2-methyl-4-phenylmethoxybutan-2-yl)-1,2,4-trioxolane

C14H20O4 — CID 86629068

IUPAC3-(2-methyl-4-phenylmethoxybutan-2-yl)-1,2,4-trioxolane
SMILESCC(C)(CCOCc1ccccc1)C1OCOO1
InChIInChI=1S/C14H20O4/c1-14(2,13-16-11-17-18-13)8-9-15-10-12-6-4-3-5-7-12/h3-7,13H,8-11H2,1-2H3
InChIKeyRFNVBXKCOXIDJM-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.88
Rot. Bonds6

About 3-(2-methyl-4-phenylmethoxybutan-2-yl)-1,2,4-trioxolane

3-(2-methyl-4-phenylmethoxybutan-2-yl)-1,2,4-trioxolane (PubChem CID 86629068) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is 3-(2-methyl-4-phenylmethoxybutan-2-yl)-1,2,4-trioxolane.

Molecular Properties

Compound Name3-(2-methyl-4-phenylmethoxybutan-2-yl)-1,2,4-trioxolane
PubChem CID86629068
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name3-(2-methyl-4-phenylmethoxybutan-2-yl)-1,2,4-trioxolane
SMILESCC(C)(CCOCc1ccccc1)C1OCOO1
InChIInChI=1S/C14H20O4/c1-14(2,13-16-11-17-18-13)8-9-15-10-12-6-4-3-5-7-12/h3-7,13H,8-11H2,1-2H3
InChIKeyRFNVBXKCOXIDJM-UHFFFAOYSA-N
XLogP2.88
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(2-methyl-1-phenylmethoxypropan-2-yl)oxirane
CID 11020033
2-[3-[3-(oxiran-2-yl)-5-phenylmethoxypent-1-en-3-yl]oxy-5-phenylmethoxypent-1-en-3-yl]oxirane
CID 139632113
(3-chloro-5,5,5-trifluoro-3-methylpentoxy)methylbenzene
CID 162621053
(3-methyl-3-phenoxybutoxy)methylbenzene
CID 59317010
2-methyl-4-phenylmethoxybutane-1,2-diamine
CID 90114043
2-methyl-2-(2-phenylmethoxyethyl)pentan-1-amine
CID 130537173
(2R)-2-[(2S)-2-methyl-1-phenylmethoxybut-3-en-2-yl]oxirane
CID 11830926
N,2-dimethyl-N-(2-phenylmethoxyethyl)propan-2-amine
CID 23381577
2-[(1R)-2-methylcyclopropyl]ethoxymethylbenzene
CID 158778090
N,2,2-trimethyl-4-phenylmethoxybutan-1-amine;hydrochloride
CID 122240236
2-(2-phenylmethoxyethyl)oxolane;propane-2,2-diol
CID 156747530
2-methyl-6-phenylmethoxyhexan-2-ol
CID 130681536

Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-4-phenylmethoxybutan-2-yl)-1,2,4-trioxolane?
The IUPAC name of 3-(2-methyl-4-phenylmethoxybutan-2-yl)-1,2,4-trioxolane (CID 86629068) is 3-(2-methyl-4-phenylmethoxybutan-2-yl)-1,2,4-trioxolane.
What is the SMILES notation for 3-(2-methyl-4-phenylmethoxybutan-2-yl)-1,2,4-trioxolane?
The canonical SMILES for 3-(2-methyl-4-phenylmethoxybutan-2-yl)-1,2,4-trioxolane is CC(C)(CCOCc1ccccc1)C1OCOO1.
What is the InChIKey of 3-(2-methyl-4-phenylmethoxybutan-2-yl)-1,2,4-trioxolane?
The InChIKey is RFNVBXKCOXIDJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c1-14(2,13-16-11-17-18-13)8-9-15-10-12-6-4-3-5-7-12/h3-7,13H,8-11H2,1-2H3.
What are the key properties of 3-(2-methyl-4-phenylmethoxybutan-2-yl)-1,2,4-trioxolane?
3-(2-methyl-4-phenylmethoxybutan-2-yl)-1,2,4-trioxolane has a molecular weight of 252.31 g/mol, XLogP of 2.88, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-4-phenylmethoxybutan-2-yl)-1,2,4-trioxolane is sourced from PubChem (CID 86629068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).