5-[2-(1,3-dioxan-2-yl)phenoxy]-2-methylpent-3-yn-2-ol;ethane

C18H26O4 — CID 142462787

IUPAC5-[2-(1,3-dioxan-2-yl)phenoxy]-2-methylpent-3-yn-2-ol;ethane
SMILESCC.CC(C)(O)C#CCOc1ccccc1C1OCCCO1
InChIInChI=1S/C16H20O4.C2H6/c1-16(2,17)9-5-10-18-14-8-4-3-7-13(14)15-19-11-6-12-20-15;1-2/h3-4,7-8,15,17H,6,10-12H2,1-2H3;1-2H3
InChIKeyDYHPAYBLYUVEBI-UHFFFAOYSA-N
MW306.40 g/mol
LogP3.30
Rot. Bonds3

About 5-[2-(1,3-dioxan-2-yl)phenoxy]-2-methylpent-3-yn-2-ol;ethane

5-[2-(1,3-dioxan-2-yl)phenoxy]-2-methylpent-3-yn-2-ol;ethane (PubChem CID 142462787) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is 5-[2-(1,3-dioxan-2-yl)phenoxy]-2-methylpent-3-yn-2-ol;ethane.

Molecular Properties

Compound Name5-[2-(1,3-dioxan-2-yl)phenoxy]-2-methylpent-3-yn-2-ol;ethane
PubChem CID142462787
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Name5-[2-(1,3-dioxan-2-yl)phenoxy]-2-methylpent-3-yn-2-ol;ethane
SMILESCC.CC(C)(O)C#CCOc1ccccc1C1OCCCO1
InChIInChI=1S/C16H20O4.C2H6/c1-16(2,17)9-5-10-18-14-8-4-3-7-13(14)15-19-11-6-12-20-15;1-2/h3-4,7-8,15,17H,6,10-12H2,1-2H3;1-2H3
InChIKeyDYHPAYBLYUVEBI-UHFFFAOYSA-N
XLogP3.30
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(1,3-dioxan-2-yl)phenoxy]-2-methylpent-3-yn-2-ol;ethane?
The IUPAC name of 5-[2-(1,3-dioxan-2-yl)phenoxy]-2-methylpent-3-yn-2-ol;ethane (CID 142462787) is 5-[2-(1,3-dioxan-2-yl)phenoxy]-2-methylpent-3-yn-2-ol;ethane.
What is the SMILES notation for 5-[2-(1,3-dioxan-2-yl)phenoxy]-2-methylpent-3-yn-2-ol;ethane?
The canonical SMILES for 5-[2-(1,3-dioxan-2-yl)phenoxy]-2-methylpent-3-yn-2-ol;ethane is CC.CC(C)(O)C#CCOc1ccccc1C1OCCCO1.
What is the InChIKey of 5-[2-(1,3-dioxan-2-yl)phenoxy]-2-methylpent-3-yn-2-ol;ethane?
The InChIKey is DYHPAYBLYUVEBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O4.C2H6/c1-16(2,17)9-5-10-18-14-8-4-3-7-13(14)15-19-11-6-12-20-15;1-2/h3-4,7-8,15,17H,6,10-12H2,1-2H3;1-2H3.
What are the key properties of 5-[2-(1,3-dioxan-2-yl)phenoxy]-2-methylpent-3-yn-2-ol;ethane?
5-[2-(1,3-dioxan-2-yl)phenoxy]-2-methylpent-3-yn-2-ol;ethane has a molecular weight of 306.40 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(1,3-dioxan-2-yl)phenoxy]-2-methylpent-3-yn-2-ol;ethane is sourced from PubChem (CID 142462787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).