2,2-dimethyl-4-(3-phenoxyprop-1-ynyl)oxan-4-ol

C16H20O3 — CID 15882830

IUPAC2,2-dimethyl-4-(3-phenoxyprop-1-ynyl)oxan-4-ol
SMILESCC1(C)CC(O)(C#CCOc2ccccc2)CCO1
InChIInChI=1S/C16H20O3/c1-15(2)13-16(17,10-12-19-15)9-6-11-18-14-7-4-3-5-8-14/h3-5,7-8,17H,10-13H2,1-2H3
InChIKeySONFKHFZYMUKNF-UHFFFAOYSA-N
MW260.33 g/mol
LogP2.39
Rot. Bonds2

About 2,2-dimethyl-4-(3-phenoxyprop-1-ynyl)oxan-4-ol

2,2-dimethyl-4-(3-phenoxyprop-1-ynyl)oxan-4-ol (PubChem CID 15882830) has the molecular formula C16H20O3 and a molecular weight of 260.33 g/mol. Its IUPAC name is 2,2-dimethyl-4-(3-phenoxyprop-1-ynyl)oxan-4-ol.

Molecular Properties

Compound Name2,2-dimethyl-4-(3-phenoxyprop-1-ynyl)oxan-4-ol
PubChem CID15882830
Molecular FormulaC16H20O3
Molecular Weight260.33 g/mol
Exact Mass260.14
IUPAC Name2,2-dimethyl-4-(3-phenoxyprop-1-ynyl)oxan-4-ol
SMILESCC1(C)CC(O)(C#CCOc2ccccc2)CCO1
InChIInChI=1S/C16H20O3/c1-15(2)13-16(17,10-12-19-15)9-6-11-18-14-7-4-3-5-8-14/h3-5,7-8,17H,10-13H2,1-2H3
InChIKeySONFKHFZYMUKNF-UHFFFAOYSA-N
XLogP2.39
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2,2-dimethyl-4-(3-phenoxyprop-1-ynyl)oxan-4-ol?
The IUPAC name of 2,2-dimethyl-4-(3-phenoxyprop-1-ynyl)oxan-4-ol (CID 15882830) is 2,2-dimethyl-4-(3-phenoxyprop-1-ynyl)oxan-4-ol.
What is the SMILES notation for 2,2-dimethyl-4-(3-phenoxyprop-1-ynyl)oxan-4-ol?
The canonical SMILES for 2,2-dimethyl-4-(3-phenoxyprop-1-ynyl)oxan-4-ol is CC1(C)CC(O)(C#CCOc2ccccc2)CCO1.
What is the InChIKey of 2,2-dimethyl-4-(3-phenoxyprop-1-ynyl)oxan-4-ol?
The InChIKey is SONFKHFZYMUKNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O3/c1-15(2)13-16(17,10-12-19-15)9-6-11-18-14-7-4-3-5-8-14/h3-5,7-8,17H,10-13H2,1-2H3.
What are the key properties of 2,2-dimethyl-4-(3-phenoxyprop-1-ynyl)oxan-4-ol?
2,2-dimethyl-4-(3-phenoxyprop-1-ynyl)oxan-4-ol has a molecular weight of 260.33 g/mol, XLogP of 2.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-(3-phenoxyprop-1-ynyl)oxan-4-ol is sourced from PubChem (CID 15882830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).