(9-methylfluoren-9-yl) 2-ethyl-2,3-dimethylbutanoate

C22H26O2 — CID 139294439

IUPAC(9-methylfluoren-9-yl) 2-ethyl-2,3-dimethylbutanoate
SMILESCCC(C)(C(=O)OC1(C)c2ccccc2-c2ccccc21)C(C)C
InChIInChI=1S/C22H26O2/c1-6-21(4,15(2)3)20(23)24-22(5)18-13-9-7-11-16(18)17-12-8-10-14-19(17)22/h7-15H,6H2,1-5H3
InChIKeyRWAKWOBKWITRJN-UHFFFAOYSA-N
MW322.45 g/mol
LogP5.55
Rot. Bonds4

About (9-methylfluoren-9-yl) 2-ethyl-2,3-dimethylbutanoate

(9-methylfluoren-9-yl) 2-ethyl-2,3-dimethylbutanoate (PubChem CID 139294439) has the molecular formula C22H26O2 and a molecular weight of 322.45 g/mol. Its IUPAC name is (9-methylfluoren-9-yl) 2-ethyl-2,3-dimethylbutanoate.

Molecular Properties

Compound Name(9-methylfluoren-9-yl) 2-ethyl-2,3-dimethylbutanoate
PubChem CID139294439
Molecular FormulaC22H26O2
Molecular Weight322.45 g/mol
Exact Mass322.19
IUPAC Name(9-methylfluoren-9-yl) 2-ethyl-2,3-dimethylbutanoate
SMILESCCC(C)(C(=O)OC1(C)c2ccccc2-c2ccccc21)C(C)C
InChIInChI=1S/C22H26O2/c1-6-21(4,15(2)3)20(23)24-22(5)18-13-9-7-11-16(18)17-12-8-10-14-19(17)22/h7-15H,6H2,1-5H3
InChIKeyRWAKWOBKWITRJN-UHFFFAOYSA-N
XLogP5.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.45
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (9-methylfluoren-9-yl) 2-ethyl-2,3-dimethylbutanoate?
The IUPAC name of (9-methylfluoren-9-yl) 2-ethyl-2,3-dimethylbutanoate (CID 139294439) is (9-methylfluoren-9-yl) 2-ethyl-2,3-dimethylbutanoate.
What is the SMILES notation for (9-methylfluoren-9-yl) 2-ethyl-2,3-dimethylbutanoate?
The canonical SMILES for (9-methylfluoren-9-yl) 2-ethyl-2,3-dimethylbutanoate is CCC(C)(C(=O)OC1(C)c2ccccc2-c2ccccc21)C(C)C.
What is the InChIKey of (9-methylfluoren-9-yl) 2-ethyl-2,3-dimethylbutanoate?
The InChIKey is RWAKWOBKWITRJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O2/c1-6-21(4,15(2)3)20(23)24-22(5)18-13-9-7-11-16(18)17-12-8-10-14-19(17)22/h7-15H,6H2,1-5H3.
What are the key properties of (9-methylfluoren-9-yl) 2-ethyl-2,3-dimethylbutanoate?
(9-methylfluoren-9-yl) 2-ethyl-2,3-dimethylbutanoate has a molecular weight of 322.45 g/mol, XLogP of 5.55, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9-methylfluoren-9-yl) 2-ethyl-2,3-dimethylbutanoate is sourced from PubChem (CID 139294439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).