5-(3-chlorophenyl)hexane-2,3-diol

C12H17ClO2 — CID 83924628

IUPAC5-(3-chlorophenyl)hexane-2,3-diol
SMILESCC(CC(O)C(C)O)c1cccc(Cl)c1
InChIInChI=1S/C12H17ClO2/c1-8(6-12(15)9(2)14)10-4-3-5-11(13)7-10/h3-5,7-9,12,14-15H,6H2,1-2H3
InChIKeyXSUGPHDTBVMQGZ-UHFFFAOYSA-N
MW228.72 g/mol
LogP2.58
Rot. Bonds4

About 5-(3-chlorophenyl)hexane-2,3-diol

5-(3-chlorophenyl)hexane-2,3-diol (PubChem CID 83924628) has the molecular formula C12H17ClO2 and a molecular weight of 228.72 g/mol. Its IUPAC name is 5-(3-chlorophenyl)hexane-2,3-diol.

Molecular Properties

Compound Name5-(3-chlorophenyl)hexane-2,3-diol
PubChem CID83924628
Molecular FormulaC12H17ClO2
Molecular Weight228.72 g/mol
Exact Mass228.09
IUPAC Name5-(3-chlorophenyl)hexane-2,3-diol
SMILESCC(CC(O)C(C)O)c1cccc(Cl)c1
InChIInChI=1S/C12H17ClO2/c1-8(6-12(15)9(2)14)10-4-3-5-11(13)7-10/h3-5,7-9,12,14-15H,6H2,1-2H3
InChIKeyXSUGPHDTBVMQGZ-UHFFFAOYSA-N
XLogP2.58
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.72
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3-chlorophenyl)butan-2-ol
CID 66437186
(1R)-1-(3-chlorophenyl)-2-methylpropan-1-ol
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1-bromo-1-(3-chlorophenyl)propan-2-ol
CID 150342170
3-(3-chlorophenyl)butanoic acid
CID 71683749
3-amino-5-(3-chlorophenyl)-2-methylhexanoic acid
CID 150915636
1-chloro-3-(1-methoxypropan-2-yl)benzene
CID 170008686
(3-chlorophenyl)-fluoromethanol
CID 70239224
4-(3-chlorophenyl)-N-propylpentan-2-amine
CID 64721439
(3-chlorophenyl)methanediol
CID 20679602
(1R,2S)-2-amino-1-(3-chlorophenyl)propan-1-ol
CID 28743759
(1S,2S)-2-amino-1-(3-chlorophenyl)propan-1-ol
CID 28743755
(2R,3S)-3-(3-chlorophenyl)-2-methylbutan-1-ol
CID 165131162

Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorophenyl)hexane-2,3-diol?
The IUPAC name of 5-(3-chlorophenyl)hexane-2,3-diol (CID 83924628) is 5-(3-chlorophenyl)hexane-2,3-diol.
What is the SMILES notation for 5-(3-chlorophenyl)hexane-2,3-diol?
The canonical SMILES for 5-(3-chlorophenyl)hexane-2,3-diol is CC(CC(O)C(C)O)c1cccc(Cl)c1.
What is the InChIKey of 5-(3-chlorophenyl)hexane-2,3-diol?
The InChIKey is XSUGPHDTBVMQGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClO2/c1-8(6-12(15)9(2)14)10-4-3-5-11(13)7-10/h3-5,7-9,12,14-15H,6H2,1-2H3.
What are the key properties of 5-(3-chlorophenyl)hexane-2,3-diol?
5-(3-chlorophenyl)hexane-2,3-diol has a molecular weight of 228.72 g/mol, XLogP of 2.58, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chlorophenyl)hexane-2,3-diol is sourced from PubChem (CID 83924628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).