[2-[(4-hydroxy-3-methoxyphenyl)methylamino]-2-oxoethyl] (2E)-3,7-dimethylocta-2,6-dienoate

C20H27NO5 — CID 135373392

IUPAC[2-[(4-hydroxy-3-methoxyphenyl)methylamino]-2-oxoethyl] (2E)-3,7-dimethylocta-2,6-dienoate
SMILESCOc1cc(CNC(=O)COC(=O)/C=C(\C)CCC=C(C)C)ccc1O
InChIInChI=1S/C20H27NO5/c1-14(2)6-5-7-15(3)10-20(24)26-13-19(23)21-12-16-8-9-17(22)18(11-16)25-4/h6,8-11,22H,5,7,12-13H2,1-4H3,(H,21,23)/b15-10+
InChIKeyAASQUMOOVNOZMI-XNTDXEJSSA-N
MW361.44 g/mol
LogP3.25
Rot. Bonds9

About [2-[(4-hydroxy-3-methoxyphenyl)methylamino]-2-oxoethyl] (2E)-3,7-dimethylocta-2,6-dienoate

[2-[(4-hydroxy-3-methoxyphenyl)methylamino]-2-oxoethyl] (2E)-3,7-dimethylocta-2,6-dienoate (PubChem CID 135373392) has the molecular formula C20H27NO5 and a molecular weight of 361.44 g/mol. Its IUPAC name is [2-[(4-hydroxy-3-methoxyphenyl)methylamino]-2-oxoethyl] (2E)-3,7-dimethylocta-2,6-dienoate.

Molecular Properties

Compound Name[2-[(4-hydroxy-3-methoxyphenyl)methylamino]-2-oxoethyl] (2E)-3,7-dimethylocta-2,6-dienoate
PubChem CID135373392
Molecular FormulaC20H27NO5
Molecular Weight361.44 g/mol
Exact Mass361.19
IUPAC Name[2-[(4-hydroxy-3-methoxyphenyl)methylamino]-2-oxoethyl] (2E)-3,7-dimethylocta-2,6-dienoate
SMILESCOc1cc(CNC(=O)COC(=O)/C=C(\C)CCC=C(C)C)ccc1O
InChIInChI=1S/C20H27NO5/c1-14(2)6-5-7-15(3)10-20(24)26-13-19(23)21-12-16-8-9-17(22)18(11-16)25-4/h6,8-11,22H,5,7,12-13H2,1-4H3,(H,21,23)/b15-10+
InChIKeyAASQUMOOVNOZMI-XNTDXEJSSA-N
XLogP3.25
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [2-[(4-hydroxy-3-methoxyphenyl)methylamino]-2-oxoethyl] (2E)-3,7-dimethylocta-2,6-dienoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[(4-hydroxy-3-methoxyphenyl)methylamino]-2-oxoethyl] (2E)-3,7-dimethylocta-2,6-dienoate?
The IUPAC name of [2-[(4-hydroxy-3-methoxyphenyl)methylamino]-2-oxoethyl] (2E)-3,7-dimethylocta-2,6-dienoate (CID 135373392) is [2-[(4-hydroxy-3-methoxyphenyl)methylamino]-2-oxoethyl] (2E)-3,7-dimethylocta-2,6-dienoate.
What is the SMILES notation for [2-[(4-hydroxy-3-methoxyphenyl)methylamino]-2-oxoethyl] (2E)-3,7-dimethylocta-2,6-dienoate?
The canonical SMILES for [2-[(4-hydroxy-3-methoxyphenyl)methylamino]-2-oxoethyl] (2E)-3,7-dimethylocta-2,6-dienoate is COc1cc(CNC(=O)COC(=O)/C=C(\C)CCC=C(C)C)ccc1O.
What is the InChIKey of [2-[(4-hydroxy-3-methoxyphenyl)methylamino]-2-oxoethyl] (2E)-3,7-dimethylocta-2,6-dienoate?
The InChIKey is AASQUMOOVNOZMI-XNTDXEJSSA-N. The full InChI is InChI=1S/C20H27NO5/c1-14(2)6-5-7-15(3)10-20(24)26-13-19(23)21-12-16-8-9-17(22)18(11-16)25-4/h6,8-11,22H,5,7,12-13H2,1-4H3,(H,21,23)/b15-10+.
What are the key properties of [2-[(4-hydroxy-3-methoxyphenyl)methylamino]-2-oxoethyl] (2E)-3,7-dimethylocta-2,6-dienoate?
[2-[(4-hydroxy-3-methoxyphenyl)methylamino]-2-oxoethyl] (2E)-3,7-dimethylocta-2,6-dienoate has a molecular weight of 361.44 g/mol, XLogP of 3.25, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-hydroxy-3-methoxyphenyl)methylamino]-2-oxoethyl] (2E)-3,7-dimethylocta-2,6-dienoate is sourced from PubChem (CID 135373392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).