1-phenylhexane-2,3-diol

C12H18O2 — CID 68731092

IUPAC1-phenylhexane-2,3-diol
SMILESCCCC(O)C(O)Cc1ccccc1
InChIInChI=1S/C12H18O2/c1-2-6-11(13)12(14)9-10-7-4-3-5-8-10/h3-5,7-8,11-14H,2,6,9H2,1H3
InChIKeyJJEDCCCWPIOSQL-UHFFFAOYSA-N
MW194.27 g/mol
LogP1.75
Rot. Bonds5

About 1-phenylhexane-2,3-diol

1-phenylhexane-2,3-diol (PubChem CID 68731092) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 1-phenylhexane-2,3-diol.

Molecular Properties

Compound Name1-phenylhexane-2,3-diol
PubChem CID68731092
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name1-phenylhexane-2,3-diol
SMILESCCCC(O)C(O)Cc1ccccc1
InChIInChI=1S/C12H18O2/c1-2-6-11(13)12(14)9-10-7-4-3-5-8-10/h3-5,7-8,11-14H,2,6,9H2,1H3
InChIKeyJJEDCCCWPIOSQL-UHFFFAOYSA-N
XLogP1.75
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-methyl-1-phenylhexan-2-ol
CID 63018482
(3S,4R)-5-phenylpentane-1,3,4-triol
CID 118708003
3-ethenyl-1-phenylhexan-2-ol
CID 101129248
ethyl 2-benzyl-3-hydroxyhexanoate
CID 134853996
3-amino-1-phenylpentan-2-ol
CID 57155399
3-methyl-1-phenylpentane-2,4-diol
CID 59748553
1-(4-hydroxyphenyl)heptane-2,3-diol
CID 91525672
1-(3,5-difluorophenyl)hexane-2,3-diol
CID 103454783
1-phenyloct-4-yn-2-ol
CID 134857375
1,1-difluoro-3-phenylpropan-2-ol
CID 15085378
trans-(1R,2R)-1,2-bis[(1R)-1,2-dihydroxy-3-phenylpropyl]-3,3-dimethylcyclopropane-1,2-diol
CID 70248263
1-(4-hydroxyphenyl)octane-2,3-diol
CID 91510264

Frequently Asked Questions

What is the IUPAC name of 1-phenylhexane-2,3-diol?
The IUPAC name of 1-phenylhexane-2,3-diol (CID 68731092) is 1-phenylhexane-2,3-diol.
What is the SMILES notation for 1-phenylhexane-2,3-diol?
The canonical SMILES for 1-phenylhexane-2,3-diol is CCCC(O)C(O)Cc1ccccc1.
What is the InChIKey of 1-phenylhexane-2,3-diol?
The InChIKey is JJEDCCCWPIOSQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-2-6-11(13)12(14)9-10-7-4-3-5-8-10/h3-5,7-8,11-14H,2,6,9H2,1H3.
What are the key properties of 1-phenylhexane-2,3-diol?
1-phenylhexane-2,3-diol has a molecular weight of 194.27 g/mol, XLogP of 1.75, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylhexane-2,3-diol is sourced from PubChem (CID 68731092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).