5,5-diethoxy-2-(4-methylphenyl)pentan-2-ol

C16H26O3 — CID 50922981

IUPAC5,5-diethoxy-2-(4-methylphenyl)pentan-2-ol
SMILESCCOC(CCC(C)(O)c1ccc(C)cc1)OCC
InChIInChI=1S/C16H26O3/c1-5-18-15(19-6-2)11-12-16(4,17)14-9-7-13(3)8-10-14/h7-10,15,17H,5-6,11-12H2,1-4H3
InChIKeyQIYDNIHIPUQRRQ-UHFFFAOYSA-N
MW266.38 g/mol
LogP3.38
Rot. Bonds8

About 5,5-diethoxy-2-(4-methylphenyl)pentan-2-ol

5,5-diethoxy-2-(4-methylphenyl)pentan-2-ol (PubChem CID 50922981) has the molecular formula C16H26O3 and a molecular weight of 266.38 g/mol. Its IUPAC name is 5,5-diethoxy-2-(4-methylphenyl)pentan-2-ol.

Molecular Properties

Compound Name5,5-diethoxy-2-(4-methylphenyl)pentan-2-ol
PubChem CID50922981
Molecular FormulaC16H26O3
Molecular Weight266.38 g/mol
Exact Mass266.19
IUPAC Name5,5-diethoxy-2-(4-methylphenyl)pentan-2-ol
SMILESCCOC(CCC(C)(O)c1ccc(C)cc1)OCC
InChIInChI=1S/C16H26O3/c1-5-18-15(19-6-2)11-12-16(4,17)14-9-7-13(3)8-10-14/h7-10,15,17H,5-6,11-12H2,1-4H3
InChIKeyQIYDNIHIPUQRRQ-UHFFFAOYSA-N
XLogP3.38
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,5-diethoxy-2-(4-methylphenyl)pentan-2-ol?
The IUPAC name of 5,5-diethoxy-2-(4-methylphenyl)pentan-2-ol (CID 50922981) is 5,5-diethoxy-2-(4-methylphenyl)pentan-2-ol.
What is the SMILES notation for 5,5-diethoxy-2-(4-methylphenyl)pentan-2-ol?
The canonical SMILES for 5,5-diethoxy-2-(4-methylphenyl)pentan-2-ol is CCOC(CCC(C)(O)c1ccc(C)cc1)OCC.
What is the InChIKey of 5,5-diethoxy-2-(4-methylphenyl)pentan-2-ol?
The InChIKey is QIYDNIHIPUQRRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O3/c1-5-18-15(19-6-2)11-12-16(4,17)14-9-7-13(3)8-10-14/h7-10,15,17H,5-6,11-12H2,1-4H3.
What are the key properties of 5,5-diethoxy-2-(4-methylphenyl)pentan-2-ol?
5,5-diethoxy-2-(4-methylphenyl)pentan-2-ol has a molecular weight of 266.38 g/mol, XLogP of 3.38, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-diethoxy-2-(4-methylphenyl)pentan-2-ol is sourced from PubChem (CID 50922981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).