2-[2-methyl-1-(2-phenyl-1,3-dioxan-5-yl)propyl]propane-1,3-diol

C17H26O4 — CID 14176964

IUPAC2-[2-methyl-1-(2-phenyl-1,3-dioxan-5-yl)propyl]propane-1,3-diol
SMILESCC(C)C(C(CO)CO)C1COC(c2ccccc2)OC1
InChIInChI=1S/C17H26O4/c1-12(2)16(14(8-18)9-19)15-10-20-17(21-11-15)13-6-4-3-5-7-13/h3-7,12,14-19H,8-11H2,1-2H3
InChIKeyNMVGJAFLJGTGFL-UHFFFAOYSA-N
MW294.39 g/mol
LogP2.22
Rot. Bonds6

About 2-[2-methyl-1-(2-phenyl-1,3-dioxan-5-yl)propyl]propane-1,3-diol

2-[2-methyl-1-(2-phenyl-1,3-dioxan-5-yl)propyl]propane-1,3-diol (PubChem CID 14176964) has the molecular formula C17H26O4 and a molecular weight of 294.39 g/mol. Its IUPAC name is 2-[2-methyl-1-(2-phenyl-1,3-dioxan-5-yl)propyl]propane-1,3-diol.

Molecular Properties

Compound Name2-[2-methyl-1-(2-phenyl-1,3-dioxan-5-yl)propyl]propane-1,3-diol
PubChem CID14176964
Molecular FormulaC17H26O4
Molecular Weight294.39 g/mol
Exact Mass294.18
IUPAC Name2-[2-methyl-1-(2-phenyl-1,3-dioxan-5-yl)propyl]propane-1,3-diol
SMILESCC(C)C(C(CO)CO)C1COC(c2ccccc2)OC1
InChIInChI=1S/C17H26O4/c1-12(2)16(14(8-18)9-19)15-10-20-17(21-11-15)13-6-4-3-5-7-13/h3-7,12,14-19H,8-11H2,1-2H3
InChIKeyNMVGJAFLJGTGFL-UHFFFAOYSA-N
XLogP2.22
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-1-(2-phenyl-1,3-dioxan-5-yl)propyl]propane-1,3-diol?
The IUPAC name of 2-[2-methyl-1-(2-phenyl-1,3-dioxan-5-yl)propyl]propane-1,3-diol (CID 14176964) is 2-[2-methyl-1-(2-phenyl-1,3-dioxan-5-yl)propyl]propane-1,3-diol.
What is the SMILES notation for 2-[2-methyl-1-(2-phenyl-1,3-dioxan-5-yl)propyl]propane-1,3-diol?
The canonical SMILES for 2-[2-methyl-1-(2-phenyl-1,3-dioxan-5-yl)propyl]propane-1,3-diol is CC(C)C(C(CO)CO)C1COC(c2ccccc2)OC1.
What is the InChIKey of 2-[2-methyl-1-(2-phenyl-1,3-dioxan-5-yl)propyl]propane-1,3-diol?
The InChIKey is NMVGJAFLJGTGFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O4/c1-12(2)16(14(8-18)9-19)15-10-20-17(21-11-15)13-6-4-3-5-7-13/h3-7,12,14-19H,8-11H2,1-2H3.
What are the key properties of 2-[2-methyl-1-(2-phenyl-1,3-dioxan-5-yl)propyl]propane-1,3-diol?
2-[2-methyl-1-(2-phenyl-1,3-dioxan-5-yl)propyl]propane-1,3-diol has a molecular weight of 294.39 g/mol, XLogP of 2.22, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-1-(2-phenyl-1,3-dioxan-5-yl)propyl]propane-1,3-diol is sourced from PubChem (CID 14176964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).