[2,7-bis(2-ethylhexyl)-9H-fluoren-9-yl]methyl acetate

C32H46O2 — CID 135010195

IUPAC[2,7-bis(2-ethylhexyl)-9H-fluoren-9-yl]methyl acetate
SMILESCCCCC(CC)Cc1ccc2c(c1)C(COC(C)=O)c1cc(CC(CC)CCCC)ccc1-2
InChIInChI=1S/C32H46O2/c1-6-10-12-24(8-3)18-26-14-16-28-29-17-15-27(19-25(9-4)13-11-7-2)21-31(29)32(30(28)20-26)22-34-23(5)33/h14-17,20-21,24-25,32H,6-13,18-19,22H2,1-5H3
InChIKeyUNFGNBJUTKWJKF-UHFFFAOYSA-N
MW462.72 g/mol
LogP8.88
Rot. Bonds14

About [2,7-bis(2-ethylhexyl)-9H-fluoren-9-yl]methyl acetate

[2,7-bis(2-ethylhexyl)-9H-fluoren-9-yl]methyl acetate (PubChem CID 135010195) has the molecular formula C32H46O2 and a molecular weight of 462.72 g/mol. Its IUPAC name is [2,7-bis(2-ethylhexyl)-9H-fluoren-9-yl]methyl acetate.

Molecular Properties

Compound Name[2,7-bis(2-ethylhexyl)-9H-fluoren-9-yl]methyl acetate
PubChem CID135010195
Molecular FormulaC32H46O2
Molecular Weight462.72 g/mol
Exact Mass462.35
IUPAC Name[2,7-bis(2-ethylhexyl)-9H-fluoren-9-yl]methyl acetate
SMILESCCCCC(CC)Cc1ccc2c(c1)C(COC(C)=O)c1cc(CC(CC)CCCC)ccc1-2
InChIInChI=1S/C32H46O2/c1-6-10-12-24(8-3)18-26-14-16-28-29-17-15-27(19-25(9-4)13-11-7-2)21-31(29)32(30(28)20-26)22-34-23(5)33/h14-17,20-21,24-25,32H,6-13,18-19,22H2,1-5H3
InChIKeyUNFGNBJUTKWJKF-UHFFFAOYSA-N
XLogP8.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.72
LogP ≤ 58.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [2,7-bis(2-ethylhexyl)-9H-fluoren-9-yl]methyl acetate?
The IUPAC name of [2,7-bis(2-ethylhexyl)-9H-fluoren-9-yl]methyl acetate (CID 135010195) is [2,7-bis(2-ethylhexyl)-9H-fluoren-9-yl]methyl acetate.
What is the SMILES notation for [2,7-bis(2-ethylhexyl)-9H-fluoren-9-yl]methyl acetate?
The canonical SMILES for [2,7-bis(2-ethylhexyl)-9H-fluoren-9-yl]methyl acetate is CCCCC(CC)Cc1ccc2c(c1)C(COC(C)=O)c1cc(CC(CC)CCCC)ccc1-2.
What is the InChIKey of [2,7-bis(2-ethylhexyl)-9H-fluoren-9-yl]methyl acetate?
The InChIKey is UNFGNBJUTKWJKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46O2/c1-6-10-12-24(8-3)18-26-14-16-28-29-17-15-27(19-25(9-4)13-11-7-2)21-31(29)32(30(28)20-26)22-34-23(5)33/h14-17,20-21,24-25,32H,6-13,18-19,22H2,1-5H3.
What are the key properties of [2,7-bis(2-ethylhexyl)-9H-fluoren-9-yl]methyl acetate?
[2,7-bis(2-ethylhexyl)-9H-fluoren-9-yl]methyl acetate has a molecular weight of 462.72 g/mol, XLogP of 8.88, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2,7-bis(2-ethylhexyl)-9H-fluoren-9-yl]methyl acetate is sourced from PubChem (CID 135010195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).