9H-fluoren-9-ylmethyl 3-formyloxy-3-methylbutanoate

C20H20O4 — CID 22400685

IUPAC9H-fluoren-9-ylmethyl 3-formyloxy-3-methylbutanoate
SMILESCC(C)(CC(=O)OCC1c2ccccc2-c2ccccc21)OC=O
InChIInChI=1S/C20H20O4/c1-20(2,24-13-21)11-19(22)23-12-18-16-9-5-3-7-14(16)15-8-4-6-10-17(15)18/h3-10,13,18H,11-12H2,1-2H3
InChIKeyNJVJSKHGQKHFPG-UHFFFAOYSA-N
MW324.38 g/mol
LogP3.68
Rot. Bonds6

About 9H-fluoren-9-ylmethyl 3-formyloxy-3-methylbutanoate

9H-fluoren-9-ylmethyl 3-formyloxy-3-methylbutanoate (PubChem CID 22400685) has the molecular formula C20H20O4 and a molecular weight of 324.38 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 3-formyloxy-3-methylbutanoate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl 3-formyloxy-3-methylbutanoate
PubChem CID22400685
Molecular FormulaC20H20O4
Molecular Weight324.38 g/mol
Exact Mass324.14
IUPAC Name9H-fluoren-9-ylmethyl 3-formyloxy-3-methylbutanoate
SMILESCC(C)(CC(=O)OCC1c2ccccc2-c2ccccc21)OC=O
InChIInChI=1S/C20H20O4/c1-20(2,24-13-21)11-19(22)23-12-18-16-9-5-3-7-14(16)15-8-4-6-10-17(15)18/h3-10,13,18H,11-12H2,1-2H3
InChIKeyNJVJSKHGQKHFPG-UHFFFAOYSA-N
XLogP3.68
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 3-formyloxy-3-methylbutanoate?
The IUPAC name of 9H-fluoren-9-ylmethyl 3-formyloxy-3-methylbutanoate (CID 22400685) is 9H-fluoren-9-ylmethyl 3-formyloxy-3-methylbutanoate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl 3-formyloxy-3-methylbutanoate?
The canonical SMILES for 9H-fluoren-9-ylmethyl 3-formyloxy-3-methylbutanoate is CC(C)(CC(=O)OCC1c2ccccc2-c2ccccc21)OC=O.
What is the InChIKey of 9H-fluoren-9-ylmethyl 3-formyloxy-3-methylbutanoate?
The InChIKey is NJVJSKHGQKHFPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O4/c1-20(2,24-13-21)11-19(22)23-12-18-16-9-5-3-7-14(16)15-8-4-6-10-17(15)18/h3-10,13,18H,11-12H2,1-2H3.
What are the key properties of 9H-fluoren-9-ylmethyl 3-formyloxy-3-methylbutanoate?
9H-fluoren-9-ylmethyl 3-formyloxy-3-methylbutanoate has a molecular weight of 324.38 g/mol, XLogP of 3.68, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl 3-formyloxy-3-methylbutanoate is sourced from PubChem (CID 22400685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).