4-[9,9-didodecyl-7-(3-hydroxy-3-methylbut-1-ynyl)fluoren-2-yl]-2-methylbut-3-yn-2-ol

C47H70O2 — CID 134958281

IUPAC4-[9,9-didodecyl-7-(3-hydroxy-3-methylbut-1-ynyl)fluoren-2-yl]-2-methylbut-3-yn-2-ol
SMILESCCCCCCCCCCCCC1(CCCCCCCCCCCC)c2cc(C#CC(C)(C)O)ccc2-c2ccc(C#CC(C)(C)O)cc21
InChIInChI=1S/C47H70O2/c1-7-9-11-13-15-17-19-21-23-25-33-47(34-26-24-22-20-18-16-14-12-10-8-2)43-37-39(31-35-45(3,4)48)27-29-41(43)42-30-28-40(38-44(42)47)32-36-46(5,6)49/h27-30,37-38,48-49H,7-26,33-34H2,1-6H3
InChIKeyMKFNJUYNHCAGAV-UHFFFAOYSA-N
MW667.08 g/mol
LogP12.82
Rot. Bonds22

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

4-[9,9-didodecyl-7-(3-hydroxy-3-methylbut-1-ynyl)fluoren-2-yl]-2-methylbut-3-yn-2-ol (PubChem CID 134958281) has the molecular formula C47H70O2 and a molecular weight of 667.08 g/mol. Its IUPAC name is 4-[9,9-didodecyl-7-(3-hydroxy-3-methylbut-1-ynyl)fluoren-2-yl]-2-methylbut-3-yn-2-ol.

Molecular Properties

Compound Name4-[9,9-didodecyl-7-(3-hydroxy-3-methylbut-1-ynyl)fluoren-2-yl]-2-methylbut-3-yn-2-ol
PubChem CID134958281
Molecular FormulaC47H70O2
Molecular Weight667.08 g/mol
Exact Mass666.54
IUPAC Name4-[9,9-didodecyl-7-(3-hydroxy-3-methylbut-1-ynyl)fluoren-2-yl]-2-methylbut-3-yn-2-ol
SMILESCCCCCCCCCCCCC1(CCCCCCCCCCCC)c2cc(C#CC(C)(C)O)ccc2-c2ccc(C#CC(C)(C)O)cc21
InChIInChI=1S/C47H70O2/c1-7-9-11-13-15-17-19-21-23-25-33-47(34-26-24-22-20-18-16-14-12-10-8-2)43-37-39(31-35-45(3,4)48)27-29-41(43)42-30-28-40(38-44(42)47)32-36-46(5,6)49/h27-30,37-38,48-49H,7-26,33-34H2,1-6H3
InChIKeyMKFNJUYNHCAGAV-UHFFFAOYSA-N
XLogP12.82
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.08
LogP ≤ 512.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[9,9-didodecyl-7-(3-hydroxy-3-methylbut-1-ynyl)fluoren-2-yl]-2-methylbut-3-yn-2-ol with MolForge

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Related Compounds

2,7-Di-tert-butylfluorene
CID 4090082
3,6-DI-Tert-butylfluorene
CID 11140437
4,4'-(4,5-Dimethyl-1,2-phenylene)bis(2-methylbut-3-yn-2-ol)
CID 139061300
2,7-Diethynyl-9,9-dioctylfluorene
CID 4616896
2,7-ditert-butyl-4-methyl-9H-fluorene
CID 11087633
2,7-Diethynyl-9,9-dihexylfluorene
CID 11176515
9H-Fluorene, 2-(1,1-dimethylethyl)-
CID 12254832
3-(tert-Butyl)-9H-fluorene
CID 12254833
9,9-Dihexyl-2-methylfluorene
CID 20717371
2-Vinyl-(9,9-dimethyl)-fluorene
CID 21053262
9,9-Dihexyl-2,7-dimethylfluorene
CID 21337928
2,7-Di-t-butyl-9-methylenefluorene
CID 22935639

Frequently Asked Questions

What is the IUPAC name of 4-[9,9-didodecyl-7-(3-hydroxy-3-methylbut-1-ynyl)fluoren-2-yl]-2-methylbut-3-yn-2-ol?
The IUPAC name of 4-[9,9-didodecyl-7-(3-hydroxy-3-methylbut-1-ynyl)fluoren-2-yl]-2-methylbut-3-yn-2-ol (CID 134958281) is 4-[9,9-didodecyl-7-(3-hydroxy-3-methylbut-1-ynyl)fluoren-2-yl]-2-methylbut-3-yn-2-ol.
What is the SMILES notation for 4-[9,9-didodecyl-7-(3-hydroxy-3-methylbut-1-ynyl)fluoren-2-yl]-2-methylbut-3-yn-2-ol?
The canonical SMILES for 4-[9,9-didodecyl-7-(3-hydroxy-3-methylbut-1-ynyl)fluoren-2-yl]-2-methylbut-3-yn-2-ol is CCCCCCCCCCCCC1(CCCCCCCCCCCC)c2cc(C#CC(C)(C)O)ccc2-c2ccc(C#CC(C)(C)O)cc21.
What is the InChIKey of 4-[9,9-didodecyl-7-(3-hydroxy-3-methylbut-1-ynyl)fluoren-2-yl]-2-methylbut-3-yn-2-ol?
The InChIKey is MKFNJUYNHCAGAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H70O2/c1-7-9-11-13-15-17-19-21-23-25-33-47(34-26-24-22-20-18-16-14-12-10-8-2)43-37-39(31-35-45(3,4)48)27-29-41(43)42-30-28-40(38-44(42)47)32-36-46(5,6)49/h27-30,37-38,48-49H,7-26,33-34H2,1-6H3.
What are the key properties of 4-[9,9-didodecyl-7-(3-hydroxy-3-methylbut-1-ynyl)fluoren-2-yl]-2-methylbut-3-yn-2-ol?
4-[9,9-didodecyl-7-(3-hydroxy-3-methylbut-1-ynyl)fluoren-2-yl]-2-methylbut-3-yn-2-ol has a molecular weight of 667.08 g/mol, XLogP of 12.82, 22 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[9,9-didodecyl-7-(3-hydroxy-3-methylbut-1-ynyl)fluoren-2-yl]-2-methylbut-3-yn-2-ol is sourced from PubChem (CID 134958281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).