3,3-bis(hydroxymethyl)-5,5-dimethyl-2-phenylhexane-2,4-diol

C16H26O4 — CID 157380093

IUPAC3,3-bis(hydroxymethyl)-5,5-dimethyl-2-phenylhexane-2,4-diol
SMILESCC(C)(C)C(O)C(CO)(CO)C(C)(O)c1ccccc1
InChIInChI=1S/C16H26O4/c1-14(2,3)13(19)16(10-17,11-18)15(4,20)12-8-6-5-7-9-12/h5-9,13,17-20H,10-11H2,1-4H3
InChIKeyQXACVTGHJZLRPL-UHFFFAOYSA-N
MW282.38 g/mol
LogP1.27
Rot. Bonds5

About 3,3-bis(hydroxymethyl)-5,5-dimethyl-2-phenylhexane-2,4-diol

3,3-bis(hydroxymethyl)-5,5-dimethyl-2-phenylhexane-2,4-diol (PubChem CID 157380093) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is 3,3-bis(hydroxymethyl)-5,5-dimethyl-2-phenylhexane-2,4-diol.

Molecular Properties

Compound Name3,3-bis(hydroxymethyl)-5,5-dimethyl-2-phenylhexane-2,4-diol
PubChem CID157380093
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Name3,3-bis(hydroxymethyl)-5,5-dimethyl-2-phenylhexane-2,4-diol
SMILESCC(C)(C)C(O)C(CO)(CO)C(C)(O)c1ccccc1
InChIInChI=1S/C16H26O4/c1-14(2,3)13(19)16(10-17,11-18)15(4,20)12-8-6-5-7-9-12/h5-9,13,17-20H,10-11H2,1-4H3
InChIKeyQXACVTGHJZLRPL-UHFFFAOYSA-N
XLogP1.27
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 51.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,4R)-2,4-diphenylpentane-2,4-diol
CID 139037078
2-chloro-2-phenylpropan-1-ol
CID 21408065
4,4-dimethyl-2,3-diphenylpentane-2,3-diol
CID 174973746
1-phenylpropan-1-ol;2-phenylpropan-2-ol
CID 174769511
2-phenylsulfanylbutane-1,2,3-triol
CID 57006193
(1S,3R)-1,3-diphenylbutane-1,3-diol
CID 13113333
2,2,4,4-tetramethyl-1-phenylpentan-3-ol
CID 57049291
(2R,3R,4R,5S)-3-(2-phenylpropan-2-yl)hexane-1,2,3,4,5,6-hexol
CID 174641507
2,2-diphenylpentane-1,4-diol
CID 135025733
2-methyl-2-phenylpent-3-yn-1-ol
CID 100928293
2,4-dimethyl-2-phenyl(313C)pentan-3-ol
CID 12036606
3-hydroxy-2,2-dimethyl-3-phenylbutanoic acid
CID 12570468

Frequently Asked Questions

What is the IUPAC name of 3,3-bis(hydroxymethyl)-5,5-dimethyl-2-phenylhexane-2,4-diol?
The IUPAC name of 3,3-bis(hydroxymethyl)-5,5-dimethyl-2-phenylhexane-2,4-diol (CID 157380093) is 3,3-bis(hydroxymethyl)-5,5-dimethyl-2-phenylhexane-2,4-diol.
What is the SMILES notation for 3,3-bis(hydroxymethyl)-5,5-dimethyl-2-phenylhexane-2,4-diol?
The canonical SMILES for 3,3-bis(hydroxymethyl)-5,5-dimethyl-2-phenylhexane-2,4-diol is CC(C)(C)C(O)C(CO)(CO)C(C)(O)c1ccccc1.
What is the InChIKey of 3,3-bis(hydroxymethyl)-5,5-dimethyl-2-phenylhexane-2,4-diol?
The InChIKey is QXACVTGHJZLRPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O4/c1-14(2,3)13(19)16(10-17,11-18)15(4,20)12-8-6-5-7-9-12/h5-9,13,17-20H,10-11H2,1-4H3.
What are the key properties of 3,3-bis(hydroxymethyl)-5,5-dimethyl-2-phenylhexane-2,4-diol?
3,3-bis(hydroxymethyl)-5,5-dimethyl-2-phenylhexane-2,4-diol has a molecular weight of 282.38 g/mol, XLogP of 1.27, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(hydroxymethyl)-5,5-dimethyl-2-phenylhexane-2,4-diol is sourced from PubChem (CID 157380093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).