2-[(2,5-dimethoxyphenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one

C17H21NO4 — CID 135449275

IUPAC2-[(2,5-dimethoxyphenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
SMILESCOc1ccc(OC)c(/N=C/C2=C(O)CC(C)(C)CC2=O)c1
InChIInChI=1S/C17H21NO4/c1-17(2)8-14(19)12(15(20)9-17)10-18-13-7-11(21-3)5-6-16(13)22-4/h5-7,10,19H,8-9H2,1-4H3/b18-10+
InChIKeyKMQBMRWEISUFMY-VCHYOVAHSA-N
MW303.36 g/mol
LogP3.61
Rot. Bonds4

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

2-[(2,5-dimethoxyphenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 135449275) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is 2-[(2,5-dimethoxyphenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[(2,5-dimethoxyphenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
PubChem CID135449275
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Name2-[(2,5-dimethoxyphenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
SMILESCOc1ccc(OC)c(/N=C/C2=C(O)CC(C)(C)CC2=O)c1
InChIInChI=1S/C17H21NO4/c1-17(2)8-14(19)12(15(20)9-17)10-18-13-7-11(21-3)5-6-16(13)22-4/h5-7,10,19H,8-9H2,1-4H3/b18-10+
InChIKeyKMQBMRWEISUFMY-VCHYOVAHSA-N
XLogP3.61
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(2,5-dimethoxyphenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 2-[(2,5-dimethoxyphenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one (CID 135449275) is 2-[(2,5-dimethoxyphenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 2-[(2,5-dimethoxyphenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 2-[(2,5-dimethoxyphenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one is COc1ccc(OC)c(/N=C/C2=C(O)CC(C)(C)CC2=O)c1.
What is the InChIKey of 2-[(2,5-dimethoxyphenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is KMQBMRWEISUFMY-VCHYOVAHSA-N. The full InChI is InChI=1S/C17H21NO4/c1-17(2)8-14(19)12(15(20)9-17)10-18-13-7-11(21-3)5-6-16(13)22-4/h5-7,10,19H,8-9H2,1-4H3/b18-10+.
What are the key properties of 2-[(2,5-dimethoxyphenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
2-[(2,5-dimethoxyphenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 303.36 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dimethoxyphenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 135449275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).