4-[7-(3-hydroxy-3-methylbut-1-ynyl)-9,9-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]fluoren-2-yl]-2-methylbut-3-yn-2-ol

C37H50O8 — CID 67248833

IUPAC4-[7-(3-hydroxy-3-methylbut-1-ynyl)-9,9-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]fluoren-2-yl]-2-methylbut-3-yn-2-ol
SMILESCOCCOCCOCCC1(CCOCCOCCOC)c2cc(C#CC(C)(C)O)ccc2-c2ccc(C#CC(C)(C)O)cc21
InChIInChI=1S/C37H50O8/c1-35(2,38)13-11-29-7-9-31-32-10-8-30(12-14-36(3,4)39)28-34(32)37(33(31)27-29,15-17-42-23-25-44-21-19-40-5)16-18-43-24-26-45-22-20-41-6/h7-10,27-28,38-39H,15-26H2,1-6H3
InChIKeyVYMKCYLTWJFFQF-UHFFFAOYSA-N
MW622.80 g/mol
LogP4.34
Rot. Bonds18

About 4-[7-(3-hydroxy-3-methylbut-1-ynyl)-9,9-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]fluoren-2-yl]-2-methylbut-3-yn-2-ol

4-[7-(3-hydroxy-3-methylbut-1-ynyl)-9,9-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]fluoren-2-yl]-2-methylbut-3-yn-2-ol (PubChem CID 67248833) has the molecular formula C37H50O8 and a molecular weight of 622.80 g/mol. Its IUPAC name is 4-[7-(3-hydroxy-3-methylbut-1-ynyl)-9,9-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]fluoren-2-yl]-2-methylbut-3-yn-2-ol.

Molecular Properties

Compound Name4-[7-(3-hydroxy-3-methylbut-1-ynyl)-9,9-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]fluoren-2-yl]-2-methylbut-3-yn-2-ol
PubChem CID67248833
Molecular FormulaC37H50O8
Molecular Weight622.80 g/mol
Exact Mass622.35
IUPAC Name4-[7-(3-hydroxy-3-methylbut-1-ynyl)-9,9-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]fluoren-2-yl]-2-methylbut-3-yn-2-ol
SMILESCOCCOCCOCCC1(CCOCCOCCOC)c2cc(C#CC(C)(C)O)ccc2-c2ccc(C#CC(C)(C)O)cc21
InChIInChI=1S/C37H50O8/c1-35(2,38)13-11-29-7-9-31-32-10-8-30(12-14-36(3,4)39)28-34(32)37(33(31)27-29,15-17-42-23-25-44-21-19-40-5)16-18-43-24-26-45-22-20-41-6/h7-10,27-28,38-39H,15-26H2,1-6H3
InChIKeyVYMKCYLTWJFFQF-UHFFFAOYSA-N
XLogP4.34
TPSA95.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.80
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

9,9-Bis(3,6-dioxaheptyl)-fluorene
CID 17894347
9,9-Bis(2-(2-(2-methoxy ethoxy)ethoxy)ethyl)-fluorene
CID 67292775
2-t-Amyl-7-(4-t-amylphenyl)-9,9-bis(2-methoxyethyl)fluorene
CID 129777161
9,9-Bis(2-(2-(2-ethoxyethoxy)ethoxy)ethyl)-fluorene
CID 129824406
4-[9,9-Didodecyl-7-(3-hydroxy-3-methylbut-1-ynyl)fluoren-2-yl]-2-methylbut-3-yn-2-ol
CID 134958281
9,9-Bis[6-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]hexyl]-2,7-dimethylfluorene
CID 20631271
9,9-Bis[2-(2-ethoxyethoxy)ethyl]-2,7-dimethylfluorene
CID 20751971
9,9-Bis[2-(2-methoxyethoxy)ethyl]-2-methylfluorene
CID 21042273
9,9-Bis[2-(2-methoxyethoxy)ethoxymethyl]-2,7-dimethylfluorene
CID 57738987
9,9-Bis(2-methoxyethyl)-2,7-dimethylfluorene
CID 58098487
9-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-Methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]-9-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]-2,7-dimethylfluorene
CID 58473568
9,9-Bis[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]-2,7-dimethylfluorene
CID 58473586

Frequently Asked Questions

What is the IUPAC name of 4-[7-(3-hydroxy-3-methylbut-1-ynyl)-9,9-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]fluoren-2-yl]-2-methylbut-3-yn-2-ol?
The IUPAC name of 4-[7-(3-hydroxy-3-methylbut-1-ynyl)-9,9-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]fluoren-2-yl]-2-methylbut-3-yn-2-ol (CID 67248833) is 4-[7-(3-hydroxy-3-methylbut-1-ynyl)-9,9-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]fluoren-2-yl]-2-methylbut-3-yn-2-ol.
What is the SMILES notation for 4-[7-(3-hydroxy-3-methylbut-1-ynyl)-9,9-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]fluoren-2-yl]-2-methylbut-3-yn-2-ol?
The canonical SMILES for 4-[7-(3-hydroxy-3-methylbut-1-ynyl)-9,9-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]fluoren-2-yl]-2-methylbut-3-yn-2-ol is COCCOCCOCCC1(CCOCCOCCOC)c2cc(C#CC(C)(C)O)ccc2-c2ccc(C#CC(C)(C)O)cc21.
What is the InChIKey of 4-[7-(3-hydroxy-3-methylbut-1-ynyl)-9,9-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]fluoren-2-yl]-2-methylbut-3-yn-2-ol?
The InChIKey is VYMKCYLTWJFFQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H50O8/c1-35(2,38)13-11-29-7-9-31-32-10-8-30(12-14-36(3,4)39)28-34(32)37(33(31)27-29,15-17-42-23-25-44-21-19-40-5)16-18-43-24-26-45-22-20-41-6/h7-10,27-28,38-39H,15-26H2,1-6H3.
What are the key properties of 4-[7-(3-hydroxy-3-methylbut-1-ynyl)-9,9-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]fluoren-2-yl]-2-methylbut-3-yn-2-ol?
4-[7-(3-hydroxy-3-methylbut-1-ynyl)-9,9-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]fluoren-2-yl]-2-methylbut-3-yn-2-ol has a molecular weight of 622.80 g/mol, XLogP of 4.34, 18 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(3-hydroxy-3-methylbut-1-ynyl)-9,9-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]fluoren-2-yl]-2-methylbut-3-yn-2-ol is sourced from PubChem (CID 67248833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).