3-methoxy-2-methyl-2-phenylbutane-1,1,1-triol

C12H18O4 — CID 175119768

IUPAC3-methoxy-2-methyl-2-phenylbutane-1,1,1-triol
SMILESCOC(C)C(C)(c1ccccc1)C(O)(O)O
InChIInChI=1S/C12H18O4/c1-9(16-3)11(2,12(13,14)15)10-7-5-4-6-8-10/h4-9,13-15H,1-3H3
InChIKeyNDBXVHAGBHRFPQ-UHFFFAOYSA-N
MW226.27 g/mol
LogP0.61
Rot. Bonds4

About 3-methoxy-2-methyl-2-phenylbutane-1,1,1-triol

3-methoxy-2-methyl-2-phenylbutane-1,1,1-triol (PubChem CID 175119768) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is 3-methoxy-2-methyl-2-phenylbutane-1,1,1-triol.

Molecular Properties

Compound Name3-methoxy-2-methyl-2-phenylbutane-1,1,1-triol
PubChem CID175119768
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name3-methoxy-2-methyl-2-phenylbutane-1,1,1-triol
SMILESCOC(C)C(C)(c1ccccc1)C(O)(O)O
InChIInChI=1S/C12H18O4/c1-9(16-3)11(2,12(13,14)15)10-7-5-4-6-8-10/h4-9,13-15H,1-3H3
InChIKeyNDBXVHAGBHRFPQ-UHFFFAOYSA-N
XLogP0.61
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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CID 13047702
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3-methoxy-2-methyl-2-phenylpentanoic acid
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3-methoxy-1,1-diphenylbutan-1-ol
CID 13380056
(2S,4R)-2,4-diphenylpentane-2,4-diol
CID 139037078
(1S,2R)-2-amino-1-[(2-methylpropan-2-yl)oxy]-1-phenylpropan-1-ol
CID 143500343
3-methyl-2-phenylpentan-2-ol
CID 13024634
[(2R)-2-hydroxy-2-phenylpropyl]-propan-2-ylazanium
CID 6954872
(2-bromo-1,1-dimethoxypropan-2-yl)benzene
CID 15889455
(2R,3R,4R,5R)-2,5-dimethoxy-2,5-diphenylhexane-3,4-diol
CID 101412286
1-methoxy-3-methyl-2-phenylpentan-2-ol
CID 103465659
4-methoxy-1,2-diphenylpentane-1,1,2-triol
CID 175111370

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-methyl-2-phenylbutane-1,1,1-triol?
The IUPAC name of 3-methoxy-2-methyl-2-phenylbutane-1,1,1-triol (CID 175119768) is 3-methoxy-2-methyl-2-phenylbutane-1,1,1-triol.
What is the SMILES notation for 3-methoxy-2-methyl-2-phenylbutane-1,1,1-triol?
The canonical SMILES for 3-methoxy-2-methyl-2-phenylbutane-1,1,1-triol is COC(C)C(C)(c1ccccc1)C(O)(O)O.
What is the InChIKey of 3-methoxy-2-methyl-2-phenylbutane-1,1,1-triol?
The InChIKey is NDBXVHAGBHRFPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-9(16-3)11(2,12(13,14)15)10-7-5-4-6-8-10/h4-9,13-15H,1-3H3.
What are the key properties of 3-methoxy-2-methyl-2-phenylbutane-1,1,1-triol?
3-methoxy-2-methyl-2-phenylbutane-1,1,1-triol has a molecular weight of 226.27 g/mol, XLogP of 0.61, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-methyl-2-phenylbutane-1,1,1-triol is sourced from PubChem (CID 175119768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).