9H-fluoren-9-ylmethyl 4,4-dimethyl-3-oxopentanoate

C21H22O3 — CID 59055681

IUPAC9H-fluoren-9-ylmethyl 4,4-dimethyl-3-oxopentanoate
SMILESCC(C)(C)C(=O)CC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C21H22O3/c1-21(2,3)19(22)12-20(23)24-13-18-16-10-6-4-8-14(16)15-9-5-7-11-17(15)18/h4-11,18H,12-13H2,1-3H3
InChIKeyTTYLTSYYBULAHZ-UHFFFAOYSA-N
MW322.40 g/mol
LogP4.35
Rot. Bonds4

About 9H-fluoren-9-ylmethyl 4,4-dimethyl-3-oxopentanoate

9H-fluoren-9-ylmethyl 4,4-dimethyl-3-oxopentanoate (PubChem CID 59055681) has the molecular formula C21H22O3 and a molecular weight of 322.40 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 4,4-dimethyl-3-oxopentanoate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl 4,4-dimethyl-3-oxopentanoate
PubChem CID59055681
Molecular FormulaC21H22O3
Molecular Weight322.40 g/mol
Exact Mass322.16
IUPAC Name9H-fluoren-9-ylmethyl 4,4-dimethyl-3-oxopentanoate
SMILESCC(C)(C)C(=O)CC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C21H22O3/c1-21(2,3)19(22)12-20(23)24-13-18-16-10-6-4-8-14(16)15-9-5-7-11-17(15)18/h4-11,18H,12-13H2,1-3H3
InChIKeyTTYLTSYYBULAHZ-UHFFFAOYSA-N
XLogP4.35
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

9H-fluoren-9-ylmethyl 2-bromoacetate
CID 86059891
9H-fluoren-9-ylmethyl 2-aminoacetate
CID 5185129
9H-fluoren-9-ylmethyl 2-amino-2-methylpropanoate
CID 59446298
9H-fluoren-9-ylmethyl 2-(methoxyamino)acetate
CID 146329215
2-(9H-fluoren-9-ylmethoxycarbonylamino)-5,5-dimethyl-4-oxohexanoic acid
CID 103819746
(2S)-2-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]-4,4-dimethylpentanoic acid
CID 147470453
4-(9H-fluoren-9-ylmethoxy)-2-(hydroxymethyl)-2-methyl-4-oxobutanoic acid
CID 160737681
9H-fluoren-9-ylmethyl 2-hydroxyacetate;molecular iodine
CID 90763939
(2R)-4-(9H-fluoren-9-ylmethoxy)-4-oxo-2-propan-2-ylbutanoic acid
CID 159963663
9H-fluoren-9-ylmethyl 2-phenylacetate
CID 90913061
CID 23573686
CID 23573686
4-O-(9H-fluoren-9-ylmethyl) 1-O-methyl (2R)-2-(sulfanylmethyl)butanedioate
CID 159838326

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 4,4-dimethyl-3-oxopentanoate?
The IUPAC name of 9H-fluoren-9-ylmethyl 4,4-dimethyl-3-oxopentanoate (CID 59055681) is 9H-fluoren-9-ylmethyl 4,4-dimethyl-3-oxopentanoate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl 4,4-dimethyl-3-oxopentanoate?
The canonical SMILES for 9H-fluoren-9-ylmethyl 4,4-dimethyl-3-oxopentanoate is CC(C)(C)C(=O)CC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl 4,4-dimethyl-3-oxopentanoate?
The InChIKey is TTYLTSYYBULAHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O3/c1-21(2,3)19(22)12-20(23)24-13-18-16-10-6-4-8-14(16)15-9-5-7-11-17(15)18/h4-11,18H,12-13H2,1-3H3.
What are the key properties of 9H-fluoren-9-ylmethyl 4,4-dimethyl-3-oxopentanoate?
9H-fluoren-9-ylmethyl 4,4-dimethyl-3-oxopentanoate has a molecular weight of 322.40 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl 4,4-dimethyl-3-oxopentanoate is sourced from PubChem (CID 59055681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).