2-[(4-butan-2-yloxyphenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one

C19H25NO3 — CID 135554158

IUPAC2-[(4-butan-2-yloxyphenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
SMILESCCC(C)Oc1ccc(/N=C/C2=C(O)CC(C)(C)CC2=O)cc1
InChIInChI=1S/C19H25NO3/c1-5-13(2)23-15-8-6-14(7-9-15)20-12-16-17(21)10-19(3,4)11-18(16)22/h6-9,12-13,21H,5,10-11H2,1-4H3/b20-12+
InChIKeyPYTPIPPMXXOFJN-UDWIEESQSA-N
MW315.41 g/mol
LogP4.77
Rot. Bonds5

About 2-[(4-butan-2-yloxyphenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one

2-[(4-butan-2-yloxyphenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 135554158) has the molecular formula C19H25NO3 and a molecular weight of 315.41 g/mol. Its IUPAC name is 2-[(4-butan-2-yloxyphenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[(4-butan-2-yloxyphenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
PubChem CID135554158
Molecular FormulaC19H25NO3
Molecular Weight315.41 g/mol
Exact Mass315.18
IUPAC Name2-[(4-butan-2-yloxyphenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
SMILESCCC(C)Oc1ccc(/N=C/C2=C(O)CC(C)(C)CC2=O)cc1
InChIInChI=1S/C19H25NO3/c1-5-13(2)23-15-8-6-14(7-9-15)20-12-16-17(21)10-19(3,4)11-18(16)22/h6-9,12-13,21H,5,10-11H2,1-4H3/b20-12+
InChIKeyPYTPIPPMXXOFJN-UDWIEESQSA-N
XLogP4.77
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-butan-2-yloxyphenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 2-[(4-butan-2-yloxyphenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one (CID 135554158) is 2-[(4-butan-2-yloxyphenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 2-[(4-butan-2-yloxyphenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 2-[(4-butan-2-yloxyphenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one is CCC(C)Oc1ccc(/N=C/C2=C(O)CC(C)(C)CC2=O)cc1.
What is the InChIKey of 2-[(4-butan-2-yloxyphenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is PYTPIPPMXXOFJN-UDWIEESQSA-N. The full InChI is InChI=1S/C19H25NO3/c1-5-13(2)23-15-8-6-14(7-9-15)20-12-16-17(21)10-19(3,4)11-18(16)22/h6-9,12-13,21H,5,10-11H2,1-4H3/b20-12+.
What are the key properties of 2-[(4-butan-2-yloxyphenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
2-[(4-butan-2-yloxyphenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 315.41 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-butan-2-yloxyphenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 135554158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).