3-phenylhexane-1,2-diol

C12H18O2 — CID 139772655

IUPAC3-phenylhexane-1,2-diol
SMILESCCCC(c1ccccc1)C(O)CO
InChIInChI=1S/C12H18O2/c1-2-6-11(12(14)9-13)10-7-4-3-5-8-10/h3-5,7-8,11-14H,2,6,9H2,1H3
InChIKeyFRSQKFBYVKDJRH-UHFFFAOYSA-N
MW194.27 g/mol
LogP1.92
Rot. Bonds5

About 3-phenylhexane-1,2-diol

3-phenylhexane-1,2-diol (PubChem CID 139772655) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 3-phenylhexane-1,2-diol.

Molecular Properties

Compound Name3-phenylhexane-1,2-diol
PubChem CID139772655
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name3-phenylhexane-1,2-diol
SMILESCCCC(c1ccccc1)C(O)CO
InChIInChI=1S/C12H18O2/c1-2-6-11(12(14)9-13)10-7-4-3-5-8-10/h3-5,7-8,11-14H,2,6,9H2,1H3
InChIKeyFRSQKFBYVKDJRH-UHFFFAOYSA-N
XLogP1.92
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 ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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(2R,3R)-3-phenyl-2-propylpentane-1,5-diol
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5-fluorooctan-4-ylbenzene
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5-methyl-3-phenyloctan-4-ol
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1-phenyl-2-propylpentan-1-ol
CID 82987900
1,1,1,3-tetraphenyloctane-4,5-diol
CID 141055800
(2S,3R)-3-methoxy-3-phenylpropane-1,2-diol
CID 14249015
butanoic acid;1-phenylpropane-1,2,3-triol
CID 174886420
1-amino-4-methyl-2-phenylheptan-3-ol
CID 65186108
(2S)-2-phenyl-2-(1-phenylbutylamino)ethanol
CID 103783978
3-(1-phenylbutoxy)propane-1,2-diol
CID 175154206
(2R,3R)-1-phenylbutane-1,2,3,4-tetrol
CID 66722513

Frequently Asked Questions

What is the IUPAC name of 3-phenylhexane-1,2-diol?
The IUPAC name of 3-phenylhexane-1,2-diol (CID 139772655) is 3-phenylhexane-1,2-diol.
What is the SMILES notation for 3-phenylhexane-1,2-diol?
The canonical SMILES for 3-phenylhexane-1,2-diol is CCCC(c1ccccc1)C(O)CO.
What is the InChIKey of 3-phenylhexane-1,2-diol?
The InChIKey is FRSQKFBYVKDJRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-2-6-11(12(14)9-13)10-7-4-3-5-8-10/h3-5,7-8,11-14H,2,6,9H2,1H3.
What are the key properties of 3-phenylhexane-1,2-diol?
3-phenylhexane-1,2-diol has a molecular weight of 194.27 g/mol, XLogP of 1.92, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylhexane-1,2-diol is sourced from PubChem (CID 139772655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).