3-[9,9-dibutyl-7-(2-methoxyethynyl)fluoren-2-yl]prop-2-yn-1-ol

C27H30O2 — CID 70876568

IUPAC3-[9,9-dibutyl-7-(2-methoxyethynyl)fluoren-2-yl]prop-2-yn-1-ol
SMILESCCCCC1(CCCC)c2cc(C#CCO)ccc2-c2ccc(C#COC)cc21
InChIInChI=1S/C27H30O2/c1-4-6-15-27(16-7-5-2)25-19-21(9-8-17-28)10-12-23(25)24-13-11-22(14-18-29-3)20-26(24)27/h10-13,19-20,28H,4-7,15-17H2,1-3H3
InChIKeyOZKDOXSFFCMXER-UHFFFAOYSA-N
MW386.54 g/mol
LogP5.63
Rot. Bonds6

About 3-[9,9-dibutyl-7-(2-methoxyethynyl)fluoren-2-yl]prop-2-yn-1-ol

3-[9,9-dibutyl-7-(2-methoxyethynyl)fluoren-2-yl]prop-2-yn-1-ol (PubChem CID 70876568) has the molecular formula C27H30O2 and a molecular weight of 386.54 g/mol. Its IUPAC name is 3-[9,9-dibutyl-7-(2-methoxyethynyl)fluoren-2-yl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[9,9-dibutyl-7-(2-methoxyethynyl)fluoren-2-yl]prop-2-yn-1-ol
PubChem CID70876568
Molecular FormulaC27H30O2
Molecular Weight386.54 g/mol
Exact Mass386.22
IUPAC Name3-[9,9-dibutyl-7-(2-methoxyethynyl)fluoren-2-yl]prop-2-yn-1-ol
SMILESCCCCC1(CCCC)c2cc(C#CCO)ccc2-c2ccc(C#COC)cc21
InChIInChI=1S/C27H30O2/c1-4-6-15-27(16-7-5-2)25-19-21(9-8-17-28)10-12-23(25)24-13-11-22(14-18-29-3)20-26(24)27/h10-13,19-20,28H,4-7,15-17H2,1-3H3
InChIKeyOZKDOXSFFCMXER-UHFFFAOYSA-N
XLogP5.63
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.54
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 3-[9,9-dibutyl-7-(2-methoxyethynyl)fluoren-2-yl]prop-2-yn-1-ol?
The IUPAC name of 3-[9,9-dibutyl-7-(2-methoxyethynyl)fluoren-2-yl]prop-2-yn-1-ol (CID 70876568) is 3-[9,9-dibutyl-7-(2-methoxyethynyl)fluoren-2-yl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[9,9-dibutyl-7-(2-methoxyethynyl)fluoren-2-yl]prop-2-yn-1-ol?
The canonical SMILES for 3-[9,9-dibutyl-7-(2-methoxyethynyl)fluoren-2-yl]prop-2-yn-1-ol is CCCCC1(CCCC)c2cc(C#CCO)ccc2-c2ccc(C#COC)cc21.
What is the InChIKey of 3-[9,9-dibutyl-7-(2-methoxyethynyl)fluoren-2-yl]prop-2-yn-1-ol?
The InChIKey is OZKDOXSFFCMXER-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30O2/c1-4-6-15-27(16-7-5-2)25-19-21(9-8-17-28)10-12-23(25)24-13-11-22(14-18-29-3)20-26(24)27/h10-13,19-20,28H,4-7,15-17H2,1-3H3.
What are the key properties of 3-[9,9-dibutyl-7-(2-methoxyethynyl)fluoren-2-yl]prop-2-yn-1-ol?
3-[9,9-dibutyl-7-(2-methoxyethynyl)fluoren-2-yl]prop-2-yn-1-ol has a molecular weight of 386.54 g/mol, XLogP of 5.63, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9,9-dibutyl-7-(2-methoxyethynyl)fluoren-2-yl]prop-2-yn-1-ol is sourced from PubChem (CID 70876568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).