1-(2-chlorophenoxy)-5-methylhexane-2,3-diol

C13H19ClO3 — CID 118334255

IUPAC1-(2-chlorophenoxy)-5-methylhexane-2,3-diol
SMILESCC(C)CC(O)C(O)COc1ccccc1Cl
InChIInChI=1S/C13H19ClO3/c1-9(2)7-11(15)12(16)8-17-13-6-4-3-5-10(13)14/h3-6,9,11-12,15-16H,7-8H2,1-2H3
InChIKeyHLRHEAAADONKMX-UHFFFAOYSA-N
MW258.74 g/mol
LogP2.49
Rot. Bonds6

About 1-(2-chlorophenoxy)-5-methylhexane-2,3-diol

1-(2-chlorophenoxy)-5-methylhexane-2,3-diol (PubChem CID 118334255) has the molecular formula C13H19ClO3 and a molecular weight of 258.74 g/mol. Its IUPAC name is 1-(2-chlorophenoxy)-5-methylhexane-2,3-diol.

Molecular Properties

Compound Name1-(2-chlorophenoxy)-5-methylhexane-2,3-diol
PubChem CID118334255
Molecular FormulaC13H19ClO3
Molecular Weight258.74 g/mol
Exact Mass258.10
IUPAC Name1-(2-chlorophenoxy)-5-methylhexane-2,3-diol
SMILESCC(C)CC(O)C(O)COc1ccccc1Cl
InChIInChI=1S/C13H19ClO3/c1-9(2)7-11(15)12(16)8-17-13-6-4-3-5-10(13)14/h3-6,9,11-12,15-16H,7-8H2,1-2H3
InChIKeyHLRHEAAADONKMX-UHFFFAOYSA-N
XLogP2.49
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.74
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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1-[bis(2-methylpropyl)amino]-3-(2-chlorophenoxy)propan-2-ol
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[(2R)-3-(2-chlorophenoxy)-2-hydroxypropyl]-bis(2-methylpropyl)azanium
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[(2S)-1-(2-chlorophenoxy)propan-2-yl]boronic acid
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(2R)-1-(2-chlorophenoxy)-3-methylbutan-2-amine
CID 39109828
2-amino-3-(2-chlorophenoxy)propane-1,1-diol
CID 156554315
(2S)-1-(2-chlorophenoxy)-3-(dimethylamino)propan-2-ol
CID 40540867
2-(2-chlorophenoxy)-1-(4-methoxyphenyl)ethanol
CID 117244582
1-chloro-2-(4-methylpentoxy)benzene
CID 59060951
(2R)-1-(2-chlorophenoxy)-3-(diethylamino)propan-2-ol
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CID 60898981

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenoxy)-5-methylhexane-2,3-diol?
The IUPAC name of 1-(2-chlorophenoxy)-5-methylhexane-2,3-diol (CID 118334255) is 1-(2-chlorophenoxy)-5-methylhexane-2,3-diol.
What is the SMILES notation for 1-(2-chlorophenoxy)-5-methylhexane-2,3-diol?
The canonical SMILES for 1-(2-chlorophenoxy)-5-methylhexane-2,3-diol is CC(C)CC(O)C(O)COc1ccccc1Cl.
What is the InChIKey of 1-(2-chlorophenoxy)-5-methylhexane-2,3-diol?
The InChIKey is HLRHEAAADONKMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClO3/c1-9(2)7-11(15)12(16)8-17-13-6-4-3-5-10(13)14/h3-6,9,11-12,15-16H,7-8H2,1-2H3.
What are the key properties of 1-(2-chlorophenoxy)-5-methylhexane-2,3-diol?
1-(2-chlorophenoxy)-5-methylhexane-2,3-diol has a molecular weight of 258.74 g/mol, XLogP of 2.49, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenoxy)-5-methylhexane-2,3-diol is sourced from PubChem (CID 118334255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).