3-(1,3-dioxan-2-yl)-4-(2-methylphenyl)phenol

C17H18O3 — CID 90820131

IUPAC3-(1,3-dioxan-2-yl)-4-(2-methylphenyl)phenol
SMILESCc1ccccc1-c1ccc(O)cc1C1OCCCO1
InChIInChI=1S/C17H18O3/c1-12-5-2-3-6-14(12)15-8-7-13(18)11-16(15)17-19-9-4-10-20-17/h2-3,5-8,11,17-18H,4,9-10H2,1H3
InChIKeyVSUOXNFZAFPHOP-UHFFFAOYSA-N
MW270.33 g/mol
LogP3.80
Rot. Bonds2

About 3-(1,3-dioxan-2-yl)-4-(2-methylphenyl)phenol

3-(1,3-dioxan-2-yl)-4-(2-methylphenyl)phenol (PubChem CID 90820131) has the molecular formula C17H18O3 and a molecular weight of 270.33 g/mol. Its IUPAC name is 3-(1,3-dioxan-2-yl)-4-(2-methylphenyl)phenol.

Molecular Properties

Compound Name3-(1,3-dioxan-2-yl)-4-(2-methylphenyl)phenol
PubChem CID90820131
Molecular FormulaC17H18O3
Molecular Weight270.33 g/mol
Exact Mass270.13
IUPAC Name3-(1,3-dioxan-2-yl)-4-(2-methylphenyl)phenol
SMILESCc1ccccc1-c1ccc(O)cc1C1OCCCO1
InChIInChI=1S/C17H18O3/c1-12-5-2-3-6-14(12)15-8-7-13(18)11-16(15)17-19-9-4-10-20-17/h2-3,5-8,11,17-18H,4,9-10H2,1H3
InChIKeyVSUOXNFZAFPHOP-UHFFFAOYSA-N
XLogP3.80
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxan-2-yl)-4-(2-methylphenyl)phenol?
The IUPAC name of 3-(1,3-dioxan-2-yl)-4-(2-methylphenyl)phenol (CID 90820131) is 3-(1,3-dioxan-2-yl)-4-(2-methylphenyl)phenol.
What is the SMILES notation for 3-(1,3-dioxan-2-yl)-4-(2-methylphenyl)phenol?
The canonical SMILES for 3-(1,3-dioxan-2-yl)-4-(2-methylphenyl)phenol is Cc1ccccc1-c1ccc(O)cc1C1OCCCO1.
What is the InChIKey of 3-(1,3-dioxan-2-yl)-4-(2-methylphenyl)phenol?
The InChIKey is VSUOXNFZAFPHOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O3/c1-12-5-2-3-6-14(12)15-8-7-13(18)11-16(15)17-19-9-4-10-20-17/h2-3,5-8,11,17-18H,4,9-10H2,1H3.
What are the key properties of 3-(1,3-dioxan-2-yl)-4-(2-methylphenyl)phenol?
3-(1,3-dioxan-2-yl)-4-(2-methylphenyl)phenol has a molecular weight of 270.33 g/mol, XLogP of 3.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dioxan-2-yl)-4-(2-methylphenyl)phenol is sourced from PubChem (CID 90820131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).