2-[8-(2-hydroxyethoxy)-3,5,8,10-tetramethyldodec-6-yn-5-yl]oxyethanol

C20H38O4 — CID 20743268

IUPAC2-[8-(2-hydroxyethoxy)-3,5,8,10-tetramethyldodec-6-yn-5-yl]oxyethanol
SMILESCCC(C)CC(C)(C#CC(C)(CC(C)CC)OCCO)OCCO
InChIInChI=1S/C20H38O4/c1-7-17(3)15-19(5,23-13-11-21)9-10-20(6,24-14-12-22)16-18(4)8-2/h17-18,21-22H,7-8,11-16H2,1-6H3
InChIKeyXWWITFPKVLZLDE-UHFFFAOYSA-N
MW342.52 g/mol
LogP3.40
Rot. Bonds12

About 2-[8-(2-hydroxyethoxy)-3,5,8,10-tetramethyldodec-6-yn-5-yl]oxyethanol

2-[8-(2-hydroxyethoxy)-3,5,8,10-tetramethyldodec-6-yn-5-yl]oxyethanol (PubChem CID 20743268) has the molecular formula C20H38O4 and a molecular weight of 342.52 g/mol. Its IUPAC name is 2-[8-(2-hydroxyethoxy)-3,5,8,10-tetramethyldodec-6-yn-5-yl]oxyethanol.

Molecular Properties

Compound Name2-[8-(2-hydroxyethoxy)-3,5,8,10-tetramethyldodec-6-yn-5-yl]oxyethanol
PubChem CID20743268
Molecular FormulaC20H38O4
Molecular Weight342.52 g/mol
Exact Mass342.28
IUPAC Name2-[8-(2-hydroxyethoxy)-3,5,8,10-tetramethyldodec-6-yn-5-yl]oxyethanol
SMILESCCC(C)CC(C)(C#CC(C)(CC(C)CC)OCCO)OCCO
InChIInChI=1S/C20H38O4/c1-7-17(3)15-19(5,23-13-11-21)9-10-20(6,24-14-12-22)16-18(4)8-2/h17-18,21-22H,7-8,11-16H2,1-6H3
InChIKeyXWWITFPKVLZLDE-UHFFFAOYSA-N
XLogP3.40
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.52
LogP ≤ 53.40
H-Bond Donors ≤ 52
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 2-[8-(2-hydroxyethoxy)-3,5,8,10-tetramethyldodec-6-yn-5-yl]oxyethanol?
The IUPAC name of 2-[8-(2-hydroxyethoxy)-3,5,8,10-tetramethyldodec-6-yn-5-yl]oxyethanol (CID 20743268) is 2-[8-(2-hydroxyethoxy)-3,5,8,10-tetramethyldodec-6-yn-5-yl]oxyethanol.
What is the SMILES notation for 2-[8-(2-hydroxyethoxy)-3,5,8,10-tetramethyldodec-6-yn-5-yl]oxyethanol?
The canonical SMILES for 2-[8-(2-hydroxyethoxy)-3,5,8,10-tetramethyldodec-6-yn-5-yl]oxyethanol is CCC(C)CC(C)(C#CC(C)(CC(C)CC)OCCO)OCCO.
What is the InChIKey of 2-[8-(2-hydroxyethoxy)-3,5,8,10-tetramethyldodec-6-yn-5-yl]oxyethanol?
The InChIKey is XWWITFPKVLZLDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O4/c1-7-17(3)15-19(5,23-13-11-21)9-10-20(6,24-14-12-22)16-18(4)8-2/h17-18,21-22H,7-8,11-16H2,1-6H3.
What are the key properties of 2-[8-(2-hydroxyethoxy)-3,5,8,10-tetramethyldodec-6-yn-5-yl]oxyethanol?
2-[8-(2-hydroxyethoxy)-3,5,8,10-tetramethyldodec-6-yn-5-yl]oxyethanol has a molecular weight of 342.52 g/mol, XLogP of 3.40, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(2-hydroxyethoxy)-3,5,8,10-tetramethyldodec-6-yn-5-yl]oxyethanol is sourced from PubChem (CID 20743268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).