3-methyl-1-phenylhexane-2,3,5-triol

C13H20O3 — CID 141215630

IUPAC3-methyl-1-phenylhexane-2,3,5-triol
SMILESCC(O)CC(C)(O)C(O)Cc1ccccc1
InChIInChI=1S/C13H20O3/c1-10(14)9-13(2,16)12(15)8-11-6-4-3-5-7-11/h3-7,10,12,14-16H,8-9H2,1-2H3
InChIKeyVELGVBZAIQXHKN-UHFFFAOYSA-N
MW224.30 g/mol
LogP1.11
Rot. Bonds5

About 3-methyl-1-phenylhexane-2,3,5-triol

3-methyl-1-phenylhexane-2,3,5-triol (PubChem CID 141215630) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is 3-methyl-1-phenylhexane-2,3,5-triol.

Molecular Properties

Compound Name3-methyl-1-phenylhexane-2,3,5-triol
PubChem CID141215630
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name3-methyl-1-phenylhexane-2,3,5-triol
SMILESCC(O)CC(C)(O)C(O)Cc1ccccc1
InChIInChI=1S/C13H20O3/c1-10(14)9-13(2,16)12(15)8-11-6-4-3-5-7-11/h3-7,10,12,14-16H,8-9H2,1-2H3
InChIKeyVELGVBZAIQXHKN-UHFFFAOYSA-N
XLogP1.11
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-3,3-dimethyl-1-phenylbutan-2-ol
CID 12689722
3,3-dimethyl-1-phenylbutan-2-ol
CID 5051506
2,3-dihydroxy-2-methyl-4-phenylbutanoic acid
CID 77254762
sodium;hydride;1-phenylpropan-2-ol
CID 175039142
3,3-diethyl-1-phenylpentan-2-ol
CID 141275578
(2S,3S)-3-methyl-4-phenylbutan-2-ol
CID 11194521
(2R)-4-methyl-4-phenylpentan-2-ol
CID 69029171
oxalic acid;1-phenylpropan-2-ol
CID 162336088
acetic acid;1,1,1-trichloro-3-phenylpropan-2-ol
CID 174431181
(3S)-2-benzyl-4-phenylbutane-1,2,3-triol
CID 66810886
2,2,4-trimethyl-1,5-diphenylpentan-3-ol
CID 139443987
3-ethyl-3-methoxy-1-phenylpentan-2-ol
CID 116752734

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-phenylhexane-2,3,5-triol?
The IUPAC name of 3-methyl-1-phenylhexane-2,3,5-triol (CID 141215630) is 3-methyl-1-phenylhexane-2,3,5-triol.
What is the SMILES notation for 3-methyl-1-phenylhexane-2,3,5-triol?
The canonical SMILES for 3-methyl-1-phenylhexane-2,3,5-triol is CC(O)CC(C)(O)C(O)Cc1ccccc1.
What is the InChIKey of 3-methyl-1-phenylhexane-2,3,5-triol?
The InChIKey is VELGVBZAIQXHKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3/c1-10(14)9-13(2,16)12(15)8-11-6-4-3-5-7-11/h3-7,10,12,14-16H,8-9H2,1-2H3.
What are the key properties of 3-methyl-1-phenylhexane-2,3,5-triol?
3-methyl-1-phenylhexane-2,3,5-triol has a molecular weight of 224.30 g/mol, XLogP of 1.11, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-phenylhexane-2,3,5-triol is sourced from PubChem (CID 141215630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).