2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[(E)-methoxyiminomethyl]-4,5,6,6a-tetrahydro-3aH-pentalen-1-one

C21H27NO3 — CID 118296891

IUPAC2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[(E)-methoxyiminomethyl]-4,5,6,6a-tetrahydro-3aH-pentalen-1-one
SMILESCCc1cc(C)cc(CC)c1C1=C(O)C2CC(/C=N/OC)CC2C1=O
InChIInChI=1S/C21H27NO3/c1-5-14-7-12(3)8-15(6-2)18(14)19-20(23)16-9-13(11-22-25-4)10-17(16)21(19)24/h7-8,11,13,16-17,23H,5-6,9-10H2,1-4H3/b22-11+
InChIKeyXCRDIVBQBTTXPX-SSDVNMTOSA-N
MW341.45 g/mol
LogP4.25
Rot. Bonds5

About 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[(E)-methoxyiminomethyl]-4,5,6,6a-tetrahydro-3aH-pentalen-1-one

2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[(E)-methoxyiminomethyl]-4,5,6,6a-tetrahydro-3aH-pentalen-1-one (PubChem CID 118296891) has the molecular formula C21H27NO3 and a molecular weight of 341.45 g/mol. Its IUPAC name is 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[(E)-methoxyiminomethyl]-4,5,6,6a-tetrahydro-3aH-pentalen-1-one.

Molecular Properties

Compound Name2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[(E)-methoxyiminomethyl]-4,5,6,6a-tetrahydro-3aH-pentalen-1-one
PubChem CID118296891
Molecular FormulaC21H27NO3
Molecular Weight341.45 g/mol
Exact Mass341.20
IUPAC Name2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[(E)-methoxyiminomethyl]-4,5,6,6a-tetrahydro-3aH-pentalen-1-one
SMILESCCc1cc(C)cc(CC)c1C1=C(O)C2CC(/C=N/OC)CC2C1=O
InChIInChI=1S/C21H27NO3/c1-5-14-7-12(3)8-15(6-2)18(14)19-20(23)16-9-13(11-22-25-4)10-17(16)21(19)24/h7-8,11,13,16-17,23H,5-6,9-10H2,1-4H3/b22-11+
InChIKeyXCRDIVBQBTTXPX-SSDVNMTOSA-N
XLogP4.25
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[(E)-methoxyiminomethyl]-4,5,6,6a-tetrahydro-3aH-pentalen-1-one?
The IUPAC name of 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[(E)-methoxyiminomethyl]-4,5,6,6a-tetrahydro-3aH-pentalen-1-one (CID 118296891) is 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[(E)-methoxyiminomethyl]-4,5,6,6a-tetrahydro-3aH-pentalen-1-one.
What is the SMILES notation for 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[(E)-methoxyiminomethyl]-4,5,6,6a-tetrahydro-3aH-pentalen-1-one?
The canonical SMILES for 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[(E)-methoxyiminomethyl]-4,5,6,6a-tetrahydro-3aH-pentalen-1-one is CCc1cc(C)cc(CC)c1C1=C(O)C2CC(/C=N/OC)CC2C1=O.
What is the InChIKey of 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[(E)-methoxyiminomethyl]-4,5,6,6a-tetrahydro-3aH-pentalen-1-one?
The InChIKey is XCRDIVBQBTTXPX-SSDVNMTOSA-N. The full InChI is InChI=1S/C21H27NO3/c1-5-14-7-12(3)8-15(6-2)18(14)19-20(23)16-9-13(11-22-25-4)10-17(16)21(19)24/h7-8,11,13,16-17,23H,5-6,9-10H2,1-4H3/b22-11+.
What are the key properties of 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[(E)-methoxyiminomethyl]-4,5,6,6a-tetrahydro-3aH-pentalen-1-one?
2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[(E)-methoxyiminomethyl]-4,5,6,6a-tetrahydro-3aH-pentalen-1-one has a molecular weight of 341.45 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[(E)-methoxyiminomethyl]-4,5,6,6a-tetrahydro-3aH-pentalen-1-one is sourced from PubChem (CID 118296891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).