3,3-dimethyl-2-(phenylmethoxymethyl)butan-1-ol;methanesulfonic acid

C15H26O5S — CID 71342429

IUPAC3,3-dimethyl-2-(phenylmethoxymethyl)butan-1-ol;methanesulfonic acid
SMILESCC(C)(C)C(CO)COCc1ccccc1.CS(=O)(=O)O
InChIInChI=1S/C14H22O2.CH4O3S/c1-14(2,3)13(9-15)11-16-10-12-7-5-4-6-8-12;1-5(2,3)4/h4-8,13,15H,9-11H2,1-3H3;1H3,(H,2,3,4)
InChIKeyQCDXIVXKOZAXEW-UHFFFAOYSA-N
MW318.43 g/mol
LogP2.36
Rot. Bonds5

About 3,3-dimethyl-2-(phenylmethoxymethyl)butan-1-ol;methanesulfonic acid

3,3-dimethyl-2-(phenylmethoxymethyl)butan-1-ol;methanesulfonic acid (PubChem CID 71342429) has the molecular formula C15H26O5S and a molecular weight of 318.43 g/mol. Its IUPAC name is 3,3-dimethyl-2-(phenylmethoxymethyl)butan-1-ol;methanesulfonic acid.

Molecular Properties

Compound Name3,3-dimethyl-2-(phenylmethoxymethyl)butan-1-ol;methanesulfonic acid
PubChem CID71342429
Molecular FormulaC15H26O5S
Molecular Weight318.43 g/mol
Exact Mass318.15
IUPAC Name3,3-dimethyl-2-(phenylmethoxymethyl)butan-1-ol;methanesulfonic acid
SMILESCC(C)(C)C(CO)COCc1ccccc1.CS(=O)(=O)O
InChIInChI=1S/C14H22O2.CH4O3S/c1-14(2,3)13(9-15)11-16-10-12-7-5-4-6-8-12;1-5(2,3)4/h4-8,13,15H,9-11H2,1-3H3;1H3,(H,2,3,4)
InChIKeyQCDXIVXKOZAXEW-UHFFFAOYSA-N
XLogP2.36
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.43
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-benzyl-3,3-dimethylbutan-1-ol
CID 11805570
(2,3,3-trifluoro-3-methylsulfonylpropoxy)methylbenzene
CID 129057985
[(2R)-1-hydroxy-3-phenylmethoxypropan-2-yl] N-tert-butylcarbamate
CID 175101477
(2S,4R,6S)-2,4,6-trimethyl-7-phenylmethoxyheptan-1-ol
CID 134854729
2-(hydroxymethyl)-3-phenylmethoxypropanoic acid
CID 151037448
(2S)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-2-(methanesulfonamido)-3-phenylmethoxypropanamide
CID 10763868
3-benzyl-4-phenyl-1-phenylmethoxybutane-2-sulfonic acid
CID 174474202
(2S,3R)-3-chloro-4,4-dimethyl-1-phenylmethoxypentan-2-ol
CID 134934585
(2R)-2-(2,2-dimethylpropanoylamino)-3-phenylmethoxypropanoic acid
CID 59970231
[(2S)-3-hydroxy-2-methylpropyl] (2R)-2-methyl-3-phenylmethoxypropanoate
CID 10264907
CID 172760983
CID 172760983
(2R,3R)-2-methyl-4-phenylmethoxybutane-1,3-diol
CID 13112308

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-(phenylmethoxymethyl)butan-1-ol;methanesulfonic acid?
The IUPAC name of 3,3-dimethyl-2-(phenylmethoxymethyl)butan-1-ol;methanesulfonic acid (CID 71342429) is 3,3-dimethyl-2-(phenylmethoxymethyl)butan-1-ol;methanesulfonic acid.
What is the SMILES notation for 3,3-dimethyl-2-(phenylmethoxymethyl)butan-1-ol;methanesulfonic acid?
The canonical SMILES for 3,3-dimethyl-2-(phenylmethoxymethyl)butan-1-ol;methanesulfonic acid is CC(C)(C)C(CO)COCc1ccccc1.CS(=O)(=O)O.
What is the InChIKey of 3,3-dimethyl-2-(phenylmethoxymethyl)butan-1-ol;methanesulfonic acid?
The InChIKey is QCDXIVXKOZAXEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2.CH4O3S/c1-14(2,3)13(9-15)11-16-10-12-7-5-4-6-8-12;1-5(2,3)4/h4-8,13,15H,9-11H2,1-3H3;1H3,(H,2,3,4).
What are the key properties of 3,3-dimethyl-2-(phenylmethoxymethyl)butan-1-ol;methanesulfonic acid?
3,3-dimethyl-2-(phenylmethoxymethyl)butan-1-ol;methanesulfonic acid has a molecular weight of 318.43 g/mol, XLogP of 2.36, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-(phenylmethoxymethyl)butan-1-ol;methanesulfonic acid is sourced from PubChem (CID 71342429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).