3,3-dimethyl-4-phenylbutane-1,2,4-triol

C12H18O3 — CID 132576079

IUPAC3,3-dimethyl-4-phenylbutane-1,2,4-triol
SMILESCC(C)(C(O)CO)C(O)c1ccccc1
InChIInChI=1S/C12H18O3/c1-12(2,10(14)8-13)11(15)9-6-4-3-5-7-9/h3-7,10-11,13-15H,8H2,1-2H3
InChIKeyBCQZYPJAGZTMFR-UHFFFAOYSA-N
MW210.27 g/mol
LogP1.10
Rot. Bonds4

About 3,3-dimethyl-4-phenylbutane-1,2,4-triol

3,3-dimethyl-4-phenylbutane-1,2,4-triol (PubChem CID 132576079) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is 3,3-dimethyl-4-phenylbutane-1,2,4-triol.

Molecular Properties

Compound Name3,3-dimethyl-4-phenylbutane-1,2,4-triol
PubChem CID132576079
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name3,3-dimethyl-4-phenylbutane-1,2,4-triol
SMILESCC(C)(C(O)CO)C(O)c1ccccc1
InChIInChI=1S/C12H18O3/c1-12(2,10(14)8-13)11(15)9-6-4-3-5-7-9/h3-7,10-11,13-15H,8H2,1-2H3
InChIKeyBCQZYPJAGZTMFR-UHFFFAOYSA-N
XLogP1.10
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(1R,3R)-2,2-dimethyl-1,3-diphenylpropane-1,3-diol
CID 100943216
(1S)-2-amino-2-methyl-1-phenylpropan-1-ol
CID 38988546
3-(dimethylamino)-2,2-dimethyl-1-phenylpropan-1-ol;hydrochloride
CID 117067676
(1R,2S)-2,3,3-trimethyl-1-phenylbutane-1,2-diol
CID 10774737
4,4-dimethyl-2-phenylpentane-1,3-diol
CID 91566157
3-methyl-3-phenoxypentane-1,2-diol
CID 174459303
3,3-dimethoxy-2-methyl-1-phenylpropane-1,2-diol
CID 85272252
3-[2-hydroxypropyl(methyl)amino]-2,2-dimethyl-1-phenylpropan-1-ol
CID 63193478
3-(dipropylamino)-2,2-dimethyl-1-phenylpropan-1-ol
CID 63193572
2-(2,2-diphenylethylamino)-2-methyl-1-phenylpropan-1-ol
CID 12570790
2,2-difluoro-1-phenylbutan-1-ol
CID 15783630
4,4-dimethyl-1-phenylpentane-1,3-diol
CID 14869149

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-4-phenylbutane-1,2,4-triol?
The IUPAC name of 3,3-dimethyl-4-phenylbutane-1,2,4-triol (CID 132576079) is 3,3-dimethyl-4-phenylbutane-1,2,4-triol.
What is the SMILES notation for 3,3-dimethyl-4-phenylbutane-1,2,4-triol?
The canonical SMILES for 3,3-dimethyl-4-phenylbutane-1,2,4-triol is CC(C)(C(O)CO)C(O)c1ccccc1.
What is the InChIKey of 3,3-dimethyl-4-phenylbutane-1,2,4-triol?
The InChIKey is BCQZYPJAGZTMFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-12(2,10(14)8-13)11(15)9-6-4-3-5-7-9/h3-7,10-11,13-15H,8H2,1-2H3.
What are the key properties of 3,3-dimethyl-4-phenylbutane-1,2,4-triol?
3,3-dimethyl-4-phenylbutane-1,2,4-triol has a molecular weight of 210.27 g/mol, XLogP of 1.10, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-4-phenylbutane-1,2,4-triol is sourced from PubChem (CID 132576079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).