5,5,6,6-tetraethoxy-1-phenylhex-3-yn-2-ol

C20H30O5 — CID 102432868

IUPAC5,5,6,6-tetraethoxy-1-phenylhex-3-yn-2-ol
SMILESCCOC(OCC)C(C#CC(O)Cc1ccccc1)(OCC)OCC
InChIInChI=1S/C20H30O5/c1-5-22-19(23-6-2)20(24-7-3,25-8-4)15-14-18(21)16-17-12-10-9-11-13-17/h9-13,18-19,21H,5-8,16H2,1-4H3
InChIKeyWRPCJDLQBPSFCL-UHFFFAOYSA-N
MW350.45 g/mol
LogP2.76
Rot. Bonds11

About 5,5,6,6-tetraethoxy-1-phenylhex-3-yn-2-ol

5,5,6,6-tetraethoxy-1-phenylhex-3-yn-2-ol (PubChem CID 102432868) has the molecular formula C20H30O5 and a molecular weight of 350.45 g/mol. Its IUPAC name is 5,5,6,6-tetraethoxy-1-phenylhex-3-yn-2-ol.

Molecular Properties

Compound Name5,5,6,6-tetraethoxy-1-phenylhex-3-yn-2-ol
PubChem CID102432868
Molecular FormulaC20H30O5
Molecular Weight350.45 g/mol
Exact Mass350.21
IUPAC Name5,5,6,6-tetraethoxy-1-phenylhex-3-yn-2-ol
SMILESCCOC(OCC)C(C#CC(O)Cc1ccccc1)(OCC)OCC
InChIInChI=1S/C20H30O5/c1-5-22-19(23-6-2)20(24-7-3,25-8-4)15-14-18(21)16-17-12-10-9-11-13-17/h9-13,18-19,21H,5-8,16H2,1-4H3
InChIKeyWRPCJDLQBPSFCL-UHFFFAOYSA-N
XLogP2.76
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.45
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-ethoxy-3-ethyl-1-phenylpentan-2-ol
CID 116752448
1,1-diethoxy-3-methyl-4-phenylbutan-2-ol
CID 101485670
(1R)-1-[4-(diethoxymethyl)phenyl]-2-phenylethanol
CID 125466229
(2-bromo-2-ethoxyethyl)benzene
CID 18694508
2-ethoxy-3-phenylpropanoic acid
CID 54403311
1-phenylundeca-5,7-diyne-2,3,9-triol
CID 75166098
3-ethoxy-3-ethyl-1-phenylpentan-2-amine
CID 116759543
(2-ethoxy-2-phenoxyethyl)benzene
CID 54511534
3-ethoxy-1-phenylpentan-2-one
CID 116707454
3,3-diethyl-1-phenylpentan-2-ol
CID 141275578
3-ethoxy-3-ethyl-N-methyl-1-phenylpentan-2-amine
CID 116759829
2-ethoxy-2-phenylmethoxyethanol
CID 57263714

Frequently Asked Questions

What is the IUPAC name of 5,5,6,6-tetraethoxy-1-phenylhex-3-yn-2-ol?
The IUPAC name of 5,5,6,6-tetraethoxy-1-phenylhex-3-yn-2-ol (CID 102432868) is 5,5,6,6-tetraethoxy-1-phenylhex-3-yn-2-ol.
What is the SMILES notation for 5,5,6,6-tetraethoxy-1-phenylhex-3-yn-2-ol?
The canonical SMILES for 5,5,6,6-tetraethoxy-1-phenylhex-3-yn-2-ol is CCOC(OCC)C(C#CC(O)Cc1ccccc1)(OCC)OCC.
What is the InChIKey of 5,5,6,6-tetraethoxy-1-phenylhex-3-yn-2-ol?
The InChIKey is WRPCJDLQBPSFCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O5/c1-5-22-19(23-6-2)20(24-7-3,25-8-4)15-14-18(21)16-17-12-10-9-11-13-17/h9-13,18-19,21H,5-8,16H2,1-4H3.
What are the key properties of 5,5,6,6-tetraethoxy-1-phenylhex-3-yn-2-ol?
5,5,6,6-tetraethoxy-1-phenylhex-3-yn-2-ol has a molecular weight of 350.45 g/mol, XLogP of 2.76, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,6,6-tetraethoxy-1-phenylhex-3-yn-2-ol is sourced from PubChem (CID 102432868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).