3-ethylpentan-3-yl (2S)-2-hydroxy-3-oxo-1H-indene-2-carboxylate

C17H22O4 — CID 71513486

IUPAC3-ethylpentan-3-yl (2S)-2-hydroxy-3-oxo-1H-indene-2-carboxylate
SMILESCCC(CC)(CC)OC(=O)[C@]1(O)Cc2ccccc2C1=O
InChIInChI=1S/C17H22O4/c1-4-16(5-2,6-3)21-15(19)17(20)11-12-9-7-8-10-13(12)14(17)18/h7-10,20H,4-6,11H2,1-3H3/t17-/m0/s1
InChIKeySUVJILPAIXCWSV-KRWDZBQOSA-N
MW290.36 g/mol
LogP2.67
Rot. Bonds5

About 3-ethylpentan-3-yl (2S)-2-hydroxy-3-oxo-1H-indene-2-carboxylate

3-ethylpentan-3-yl (2S)-2-hydroxy-3-oxo-1H-indene-2-carboxylate (PubChem CID 71513486) has the molecular formula C17H22O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is 3-ethylpentan-3-yl (2S)-2-hydroxy-3-oxo-1H-indene-2-carboxylate.

Molecular Properties

Compound Name3-ethylpentan-3-yl (2S)-2-hydroxy-3-oxo-1H-indene-2-carboxylate
PubChem CID71513486
Molecular FormulaC17H22O4
Molecular Weight290.36 g/mol
Exact Mass290.15
IUPAC Name3-ethylpentan-3-yl (2S)-2-hydroxy-3-oxo-1H-indene-2-carboxylate
SMILESCCC(CC)(CC)OC(=O)[C@]1(O)Cc2ccccc2C1=O
InChIInChI=1S/C17H22O4/c1-4-16(5-2,6-3)21-15(19)17(20)11-12-9-7-8-10-13(12)14(17)18/h7-10,20H,4-6,11H2,1-3H3/t17-/m0/s1
InChIKeySUVJILPAIXCWSV-KRWDZBQOSA-N
XLogP2.67
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethylpentan-3-yl (2S)-2-hydroxy-3-oxo-1H-indene-2-carboxylate?
The IUPAC name of 3-ethylpentan-3-yl (2S)-2-hydroxy-3-oxo-1H-indene-2-carboxylate (CID 71513486) is 3-ethylpentan-3-yl (2S)-2-hydroxy-3-oxo-1H-indene-2-carboxylate.
What is the SMILES notation for 3-ethylpentan-3-yl (2S)-2-hydroxy-3-oxo-1H-indene-2-carboxylate?
The canonical SMILES for 3-ethylpentan-3-yl (2S)-2-hydroxy-3-oxo-1H-indene-2-carboxylate is CCC(CC)(CC)OC(=O)[C@]1(O)Cc2ccccc2C1=O.
What is the InChIKey of 3-ethylpentan-3-yl (2S)-2-hydroxy-3-oxo-1H-indene-2-carboxylate?
The InChIKey is SUVJILPAIXCWSV-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H22O4/c1-4-16(5-2,6-3)21-15(19)17(20)11-12-9-7-8-10-13(12)14(17)18/h7-10,20H,4-6,11H2,1-3H3/t17-/m0/s1.
What are the key properties of 3-ethylpentan-3-yl (2S)-2-hydroxy-3-oxo-1H-indene-2-carboxylate?
3-ethylpentan-3-yl (2S)-2-hydroxy-3-oxo-1H-indene-2-carboxylate has a molecular weight of 290.36 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylpentan-3-yl (2S)-2-hydroxy-3-oxo-1H-indene-2-carboxylate is sourced from PubChem (CID 71513486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).