1-[6-(hydroxymethyl)-7-methoxynaphthalen-1-yl]oxy-2-methylpropan-2-ol

C16H20O4 — CID 149240662

IUPAC1-[6-(hydroxymethyl)-7-methoxynaphthalen-1-yl]oxy-2-methylpropan-2-ol
SMILESCOc1cc2c(OCC(C)(C)O)cccc2cc1CO
InChIInChI=1S/C16H20O4/c1-16(2,18)10-20-14-6-4-5-11-7-12(9-17)15(19-3)8-13(11)14/h4-8,17-18H,9-10H2,1-3H3
InChIKeyXMCYRXFDTBKGPC-UHFFFAOYSA-N
MW276.33 g/mol
LogP2.49
Rot. Bonds5

About 1-[6-(hydroxymethyl)-7-methoxynaphthalen-1-yl]oxy-2-methylpropan-2-ol

1-[6-(hydroxymethyl)-7-methoxynaphthalen-1-yl]oxy-2-methylpropan-2-ol (PubChem CID 149240662) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is 1-[6-(hydroxymethyl)-7-methoxynaphthalen-1-yl]oxy-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[6-(hydroxymethyl)-7-methoxynaphthalen-1-yl]oxy-2-methylpropan-2-ol
PubChem CID149240662
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Name1-[6-(hydroxymethyl)-7-methoxynaphthalen-1-yl]oxy-2-methylpropan-2-ol
SMILESCOc1cc2c(OCC(C)(C)O)cccc2cc1CO
InChIInChI=1S/C16H20O4/c1-16(2,18)10-20-14-6-4-5-11-7-12(9-17)15(19-3)8-13(11)14/h4-8,17-18H,9-10H2,1-3H3
InChIKeyXMCYRXFDTBKGPC-UHFFFAOYSA-N
XLogP2.49
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(aminomethyl)-6-methoxyphenoxy]-2-methylpropan-2-ol
CID 60888797
(6-ethoxy-7-methoxynaphthalen-1-yl)methanol;hydrochloride
CID 172703770
1-(2-methoxy-4,5-dimethylphenyl)-2-methylpropan-2-ol
CID 82126628
3-[[2-(hydroxymethyl)-6-methoxyphenoxy]methyl]pentan-3-ol
CID 114494393
1-chloro-3-(6,7-dimethoxynaphthalen-1-yl)oxypropan-2-ol
CID 154143132
3-[2-(hydroxymethyl)-6-methoxyphenoxy]-2,2-dimethylpropanoic acid
CID 79623918
1-[2-(hydroxymethyl)-5-methoxyphenoxy]-2-phenylpropan-2-ol
CID 62374358
1-(9H-carbazol-4-yloxy)-2-methylpropan-2-ol
CID 101255644
3-(hydroxymethyl)-8-methoxychromen-2-one
CID 21128834
methanol;1-methoxynaphthalene;neptunium
CID 157299455
ethane;2-methyl-1-(2-methylphenoxy)propan-2-ol
CID 177208153
[3-methoxy-2-(3-methoxy-3-methylbutoxy)phenyl]methanol
CID 103034160

Frequently Asked Questions

What is the IUPAC name of 1-[6-(hydroxymethyl)-7-methoxynaphthalen-1-yl]oxy-2-methylpropan-2-ol?
The IUPAC name of 1-[6-(hydroxymethyl)-7-methoxynaphthalen-1-yl]oxy-2-methylpropan-2-ol (CID 149240662) is 1-[6-(hydroxymethyl)-7-methoxynaphthalen-1-yl]oxy-2-methylpropan-2-ol.
What is the SMILES notation for 1-[6-(hydroxymethyl)-7-methoxynaphthalen-1-yl]oxy-2-methylpropan-2-ol?
The canonical SMILES for 1-[6-(hydroxymethyl)-7-methoxynaphthalen-1-yl]oxy-2-methylpropan-2-ol is COc1cc2c(OCC(C)(C)O)cccc2cc1CO.
What is the InChIKey of 1-[6-(hydroxymethyl)-7-methoxynaphthalen-1-yl]oxy-2-methylpropan-2-ol?
The InChIKey is XMCYRXFDTBKGPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O4/c1-16(2,18)10-20-14-6-4-5-11-7-12(9-17)15(19-3)8-13(11)14/h4-8,17-18H,9-10H2,1-3H3.
What are the key properties of 1-[6-(hydroxymethyl)-7-methoxynaphthalen-1-yl]oxy-2-methylpropan-2-ol?
1-[6-(hydroxymethyl)-7-methoxynaphthalen-1-yl]oxy-2-methylpropan-2-ol has a molecular weight of 276.33 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(hydroxymethyl)-7-methoxynaphthalen-1-yl]oxy-2-methylpropan-2-ol is sourced from PubChem (CID 149240662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).