4-[2-(hydroxymethyl)phenyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yloxy)butan-2-ol

C21H26O3 — CID 70185548

IUPAC4-[2-(hydroxymethyl)phenyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yloxy)butan-2-ol
SMILESOCc1ccccc1CCC(O)COc1cccc2c1CCCC2
InChIInChI=1S/C21H26O3/c22-14-18-8-2-1-6-16(18)12-13-19(23)15-24-21-11-5-9-17-7-3-4-10-20(17)21/h1-2,5-6,8-9,11,19,22-23H,3-4,7,10,12-15H2
InChIKeyDYCMYTYRYHSYIN-UHFFFAOYSA-N
MW326.44 g/mol
LogP3.43
Rot. Bonds7

About 4-[2-(hydroxymethyl)phenyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yloxy)butan-2-ol

4-[2-(hydroxymethyl)phenyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yloxy)butan-2-ol (PubChem CID 70185548) has the molecular formula C21H26O3 and a molecular weight of 326.44 g/mol. Its IUPAC name is 4-[2-(hydroxymethyl)phenyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yloxy)butan-2-ol.

Molecular Properties

Compound Name4-[2-(hydroxymethyl)phenyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yloxy)butan-2-ol
PubChem CID70185548
Molecular FormulaC21H26O3
Molecular Weight326.44 g/mol
Exact Mass326.19
IUPAC Name4-[2-(hydroxymethyl)phenyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yloxy)butan-2-ol
SMILESOCc1ccccc1CCC(O)COc1cccc2c1CCCC2
InChIInChI=1S/C21H26O3/c22-14-18-8-2-1-6-16(18)12-13-19(23)15-24-21-11-5-9-17-7-3-4-10-20(17)21/h1-2,5-6,8-9,11,19,22-23H,3-4,7,10,12-15H2
InChIKeyDYCMYTYRYHSYIN-UHFFFAOYSA-N
XLogP3.43
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(hydroxymethyl)phenyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yloxy)butan-2-ol?
The IUPAC name of 4-[2-(hydroxymethyl)phenyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yloxy)butan-2-ol (CID 70185548) is 4-[2-(hydroxymethyl)phenyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yloxy)butan-2-ol.
What is the SMILES notation for 4-[2-(hydroxymethyl)phenyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yloxy)butan-2-ol?
The canonical SMILES for 4-[2-(hydroxymethyl)phenyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yloxy)butan-2-ol is OCc1ccccc1CCC(O)COc1cccc2c1CCCC2.
What is the InChIKey of 4-[2-(hydroxymethyl)phenyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yloxy)butan-2-ol?
The InChIKey is DYCMYTYRYHSYIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O3/c22-14-18-8-2-1-6-16(18)12-13-19(23)15-24-21-11-5-9-17-7-3-4-10-20(17)21/h1-2,5-6,8-9,11,19,22-23H,3-4,7,10,12-15H2.
What are the key properties of 4-[2-(hydroxymethyl)phenyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yloxy)butan-2-ol?
4-[2-(hydroxymethyl)phenyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yloxy)butan-2-ol has a molecular weight of 326.44 g/mol, XLogP of 3.43, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(hydroxymethyl)phenyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yloxy)butan-2-ol is sourced from PubChem (CID 70185548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).