2'-(4-ethoxyiminobutyl)spiro[1,2-dihydroindene-3,5'-cyclohexane]-1',3'-dione

C20H25NO3 — CID 88679352

IUPAC2'-(4-ethoxyiminobutyl)spiro[1,2-dihydroindene-3,5'-cyclohexane]-1',3'-dione
SMILESCCON=CCCCC1C(=O)CC2(CCc3ccccc32)CC1=O
InChIInChI=1S/C20H25NO3/c1-2-24-21-12-6-5-8-16-18(22)13-20(14-19(16)23)11-10-15-7-3-4-9-17(15)20/h3-4,7,9,12,16H,2,5-6,8,10-11,13-14H2,1H3
InChIKeyVACOOZMVGLNECW-UHFFFAOYSA-N
MW327.42 g/mol
LogP3.61
Rot. Bonds6

About 2'-(4-ethoxyiminobutyl)spiro[1,2-dihydroindene-3,5'-cyclohexane]-1',3'-dione

2'-(4-ethoxyiminobutyl)spiro[1,2-dihydroindene-3,5'-cyclohexane]-1',3'-dione (PubChem CID 88679352) has the molecular formula C20H25NO3 and a molecular weight of 327.42 g/mol. Its IUPAC name is 2'-(4-ethoxyiminobutyl)spiro[1,2-dihydroindene-3,5'-cyclohexane]-1',3'-dione.

Molecular Properties

Compound Name2'-(4-ethoxyiminobutyl)spiro[1,2-dihydroindene-3,5'-cyclohexane]-1',3'-dione
PubChem CID88679352
Molecular FormulaC20H25NO3
Molecular Weight327.42 g/mol
Exact Mass327.18
IUPAC Name2'-(4-ethoxyiminobutyl)spiro[1,2-dihydroindene-3,5'-cyclohexane]-1',3'-dione
SMILESCCON=CCCCC1C(=O)CC2(CCc3ccccc32)CC1=O
InChIInChI=1S/C20H25NO3/c1-2-24-21-12-6-5-8-16-18(22)13-20(14-19(16)23)11-10-15-7-3-4-9-17(15)20/h3-4,7,9,12,16H,2,5-6,8,10-11,13-14H2,1H3
InChIKeyVACOOZMVGLNECW-UHFFFAOYSA-N
XLogP3.61
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2'-(4-ethoxyiminobutyl)spiro[1,2-dihydroindene-3,5'-cyclohexane]-1',3'-dione?
The IUPAC name of 2'-(4-ethoxyiminobutyl)spiro[1,2-dihydroindene-3,5'-cyclohexane]-1',3'-dione (CID 88679352) is 2'-(4-ethoxyiminobutyl)spiro[1,2-dihydroindene-3,5'-cyclohexane]-1',3'-dione.
What is the SMILES notation for 2'-(4-ethoxyiminobutyl)spiro[1,2-dihydroindene-3,5'-cyclohexane]-1',3'-dione?
The canonical SMILES for 2'-(4-ethoxyiminobutyl)spiro[1,2-dihydroindene-3,5'-cyclohexane]-1',3'-dione is CCON=CCCCC1C(=O)CC2(CCc3ccccc32)CC1=O.
What is the InChIKey of 2'-(4-ethoxyiminobutyl)spiro[1,2-dihydroindene-3,5'-cyclohexane]-1',3'-dione?
The InChIKey is VACOOZMVGLNECW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO3/c1-2-24-21-12-6-5-8-16-18(22)13-20(14-19(16)23)11-10-15-7-3-4-9-17(15)20/h3-4,7,9,12,16H,2,5-6,8,10-11,13-14H2,1H3.
What are the key properties of 2'-(4-ethoxyiminobutyl)spiro[1,2-dihydroindene-3,5'-cyclohexane]-1',3'-dione?
2'-(4-ethoxyiminobutyl)spiro[1,2-dihydroindene-3,5'-cyclohexane]-1',3'-dione has a molecular weight of 327.42 g/mol, XLogP of 3.61, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-(4-ethoxyiminobutyl)spiro[1,2-dihydroindene-3,5'-cyclohexane]-1',3'-dione is sourced from PubChem (CID 88679352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).