3-[[2-chloro-6-(hydroxymethyl)phenoxy]methyl]pentan-3-ol

C13H19ClO3 — CID 114494489

IUPAC3-[[2-chloro-6-(hydroxymethyl)phenoxy]methyl]pentan-3-ol
SMILESCCC(O)(CC)COc1c(Cl)cccc1CO
InChIInChI=1S/C13H19ClO3/c1-3-13(16,4-2)9-17-12-10(8-15)6-5-7-11(12)14/h5-7,15-16H,3-4,8-9H2,1-2H3
InChIKeyRXLCBTBKBLMHGR-UHFFFAOYSA-N
MW258.74 g/mol
LogP2.76
Rot. Bonds6

About 3-[[2-chloro-6-(hydroxymethyl)phenoxy]methyl]pentan-3-ol

3-[[2-chloro-6-(hydroxymethyl)phenoxy]methyl]pentan-3-ol (PubChem CID 114494489) has the molecular formula C13H19ClO3 and a molecular weight of 258.74 g/mol. Its IUPAC name is 3-[[2-chloro-6-(hydroxymethyl)phenoxy]methyl]pentan-3-ol.

Molecular Properties

Compound Name3-[[2-chloro-6-(hydroxymethyl)phenoxy]methyl]pentan-3-ol
PubChem CID114494489
Molecular FormulaC13H19ClO3
Molecular Weight258.74 g/mol
Exact Mass258.10
IUPAC Name3-[[2-chloro-6-(hydroxymethyl)phenoxy]methyl]pentan-3-ol
SMILESCCC(O)(CC)COc1c(Cl)cccc1CO
InChIInChI=1S/C13H19ClO3/c1-3-13(16,4-2)9-17-12-10(8-15)6-5-7-11(12)14/h5-7,15-16H,3-4,8-9H2,1-2H3
InChIKeyRXLCBTBKBLMHGR-UHFFFAOYSA-N
XLogP2.76
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 ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[2-(hydroxymethyl)-6-methoxyphenoxy]methyl]pentan-3-ol
CID 114494393
3-[(2-chloro-6-nitrophenoxy)methyl]pentan-3-ol
CID 103931748
(3-chloro-2-octoxyphenyl)methanol
CID 112612718
(3-chloro-2-methoxyphenyl)methanol
CID 54184130
[3-chloro-2-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]methanol
CID 112612892
[3-chloro-2-[(2-methoxyphenyl)methoxy]phenyl]methanol
CID 112612839
[3-chloro-2-[(3,5-dimethylphenyl)methoxy]phenyl]methanol
CID 112612639
1-[2-fluoro-6-(hydroxymethyl)phenoxy]-2-methylbutan-2-ol
CID 114494492
[2-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methanol
CID 4736676
[3-chloro-2-[(2,4,6-trimethylphenyl)methoxy]phenyl]methanol
CID 115956314
2-[2-chloro-6-(hydroxymethyl)phenoxy]-N-(3-methylbutan-2-yl)acetamide
CID 112612569
[2-ethoxy-3-(hydroxymethyl)phenyl]methanol
CID 118269330

Frequently Asked Questions

What is the IUPAC name of 3-[[2-chloro-6-(hydroxymethyl)phenoxy]methyl]pentan-3-ol?
The IUPAC name of 3-[[2-chloro-6-(hydroxymethyl)phenoxy]methyl]pentan-3-ol (CID 114494489) is 3-[[2-chloro-6-(hydroxymethyl)phenoxy]methyl]pentan-3-ol.
What is the SMILES notation for 3-[[2-chloro-6-(hydroxymethyl)phenoxy]methyl]pentan-3-ol?
The canonical SMILES for 3-[[2-chloro-6-(hydroxymethyl)phenoxy]methyl]pentan-3-ol is CCC(O)(CC)COc1c(Cl)cccc1CO.
What is the InChIKey of 3-[[2-chloro-6-(hydroxymethyl)phenoxy]methyl]pentan-3-ol?
The InChIKey is RXLCBTBKBLMHGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClO3/c1-3-13(16,4-2)9-17-12-10(8-15)6-5-7-11(12)14/h5-7,15-16H,3-4,8-9H2,1-2H3.
What are the key properties of 3-[[2-chloro-6-(hydroxymethyl)phenoxy]methyl]pentan-3-ol?
3-[[2-chloro-6-(hydroxymethyl)phenoxy]methyl]pentan-3-ol has a molecular weight of 258.74 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-chloro-6-(hydroxymethyl)phenoxy]methyl]pentan-3-ol is sourced from PubChem (CID 114494489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).