8-[hydroxy-[4-(methylideneamino)phenyl]methyl]-2-methylnon-8-ene-3,4-dione

C18H23NO3 — CID 123907225

IUPAC8-[hydroxy-[4-(methylideneamino)phenyl]methyl]-2-methylnon-8-ene-3,4-dione
SMILESC=Nc1ccc(C(O)C(=C)CCCC(=O)C(=O)C(C)C)cc1
InChIInChI=1S/C18H23NO3/c1-12(2)17(21)16(20)7-5-6-13(3)18(22)14-8-10-15(19-4)11-9-14/h8-12,18,22H,3-7H2,1-2H3
InChIKeyCQNSMPQAJMNKCI-UHFFFAOYSA-N
MW301.39 g/mol
LogP3.57
Rot. Bonds9

About 8-[hydroxy-[4-(methylideneamino)phenyl]methyl]-2-methylnon-8-ene-3,4-dione

8-[hydroxy-[4-(methylideneamino)phenyl]methyl]-2-methylnon-8-ene-3,4-dione (PubChem CID 123907225) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is 8-[hydroxy-[4-(methylideneamino)phenyl]methyl]-2-methylnon-8-ene-3,4-dione.

Molecular Properties

Compound Name8-[hydroxy-[4-(methylideneamino)phenyl]methyl]-2-methylnon-8-ene-3,4-dione
PubChem CID123907225
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Name8-[hydroxy-[4-(methylideneamino)phenyl]methyl]-2-methylnon-8-ene-3,4-dione
SMILESC=Nc1ccc(C(O)C(=C)CCCC(=O)C(=O)C(C)C)cc1
InChIInChI=1S/C18H23NO3/c1-12(2)17(21)16(20)7-5-6-13(3)18(22)14-8-10-15(19-4)11-9-14/h8-12,18,22H,3-7H2,1-2H3
InChIKeyCQNSMPQAJMNKCI-UHFFFAOYSA-N
XLogP3.57
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 8-[hydroxy-[4-(methylideneamino)phenyl]methyl]-2-methylnon-8-ene-3,4-dione 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 8-[hydroxy-[4-(methylideneamino)phenyl]methyl]-2-methylnon-8-ene-3,4-dione?
The IUPAC name of 8-[hydroxy-[4-(methylideneamino)phenyl]methyl]-2-methylnon-8-ene-3,4-dione (CID 123907225) is 8-[hydroxy-[4-(methylideneamino)phenyl]methyl]-2-methylnon-8-ene-3,4-dione.
What is the SMILES notation for 8-[hydroxy-[4-(methylideneamino)phenyl]methyl]-2-methylnon-8-ene-3,4-dione?
The canonical SMILES for 8-[hydroxy-[4-(methylideneamino)phenyl]methyl]-2-methylnon-8-ene-3,4-dione is C=Nc1ccc(C(O)C(=C)CCCC(=O)C(=O)C(C)C)cc1.
What is the InChIKey of 8-[hydroxy-[4-(methylideneamino)phenyl]methyl]-2-methylnon-8-ene-3,4-dione?
The InChIKey is CQNSMPQAJMNKCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO3/c1-12(2)17(21)16(20)7-5-6-13(3)18(22)14-8-10-15(19-4)11-9-14/h8-12,18,22H,3-7H2,1-2H3.
What are the key properties of 8-[hydroxy-[4-(methylideneamino)phenyl]methyl]-2-methylnon-8-ene-3,4-dione?
8-[hydroxy-[4-(methylideneamino)phenyl]methyl]-2-methylnon-8-ene-3,4-dione has a molecular weight of 301.39 g/mol, XLogP of 3.57, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[hydroxy-[4-(methylideneamino)phenyl]methyl]-2-methylnon-8-ene-3,4-dione is sourced from PubChem (CID 123907225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).