methyl 3-butanoyl-2-hydroxy-6,6-dimethyl-4-prop-2-enyliminocyclohex-2-ene-1-carboxylate

C17H25NO4 — CID 135423518

IUPACmethyl 3-butanoyl-2-hydroxy-6,6-dimethyl-4-prop-2-enyliminocyclohex-2-ene-1-carboxylate
SMILESC=CC/N=C1\CC(C)(C)C(C(=O)OC)C(O)=C1C(=O)CCC
InChIInChI=1S/C17H25NO4/c1-6-8-12(19)13-11(18-9-7-2)10-17(3,4)14(15(13)20)16(21)22-5/h7,14,20H,2,6,8-10H2,1,3-5H3/b18-11+
InChIKeyAZGZTQVBSVOXIO-WOJGMQOQSA-N
MW307.39 g/mol
LogP3.01
Rot. Bonds6

About methyl 3-butanoyl-2-hydroxy-6,6-dimethyl-4-prop-2-enyliminocyclohex-2-ene-1-carboxylate

methyl 3-butanoyl-2-hydroxy-6,6-dimethyl-4-prop-2-enyliminocyclohex-2-ene-1-carboxylate (PubChem CID 135423518) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is methyl 3-butanoyl-2-hydroxy-6,6-dimethyl-4-prop-2-enyliminocyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-butanoyl-2-hydroxy-6,6-dimethyl-4-prop-2-enyliminocyclohex-2-ene-1-carboxylate
PubChem CID135423518
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Namemethyl 3-butanoyl-2-hydroxy-6,6-dimethyl-4-prop-2-enyliminocyclohex-2-ene-1-carboxylate
SMILESC=CC/N=C1\CC(C)(C)C(C(=O)OC)C(O)=C1C(=O)CCC
InChIInChI=1S/C17H25NO4/c1-6-8-12(19)13-11(18-9-7-2)10-17(3,4)14(15(13)20)16(21)22-5/h7,14,20H,2,6,8-10H2,1,3-5H3/b18-11+
InChIKeyAZGZTQVBSVOXIO-WOJGMQOQSA-N
XLogP3.01
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 3-butanoyl-2-hydroxy-6,6-dimethyl-4-prop-2-enyliminocyclohex-2-ene-1-carboxylate 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 methyl 3-butanoyl-2-hydroxy-6,6-dimethyl-4-prop-2-enyliminocyclohex-2-ene-1-carboxylate?
The IUPAC name of methyl 3-butanoyl-2-hydroxy-6,6-dimethyl-4-prop-2-enyliminocyclohex-2-ene-1-carboxylate (CID 135423518) is methyl 3-butanoyl-2-hydroxy-6,6-dimethyl-4-prop-2-enyliminocyclohex-2-ene-1-carboxylate.
What is the SMILES notation for methyl 3-butanoyl-2-hydroxy-6,6-dimethyl-4-prop-2-enyliminocyclohex-2-ene-1-carboxylate?
The canonical SMILES for methyl 3-butanoyl-2-hydroxy-6,6-dimethyl-4-prop-2-enyliminocyclohex-2-ene-1-carboxylate is C=CC/N=C1\CC(C)(C)C(C(=O)OC)C(O)=C1C(=O)CCC.
What is the InChIKey of methyl 3-butanoyl-2-hydroxy-6,6-dimethyl-4-prop-2-enyliminocyclohex-2-ene-1-carboxylate?
The InChIKey is AZGZTQVBSVOXIO-WOJGMQOQSA-N. The full InChI is InChI=1S/C17H25NO4/c1-6-8-12(19)13-11(18-9-7-2)10-17(3,4)14(15(13)20)16(21)22-5/h7,14,20H,2,6,8-10H2,1,3-5H3/b18-11+.
What are the key properties of methyl 3-butanoyl-2-hydroxy-6,6-dimethyl-4-prop-2-enyliminocyclohex-2-ene-1-carboxylate?
methyl 3-butanoyl-2-hydroxy-6,6-dimethyl-4-prop-2-enyliminocyclohex-2-ene-1-carboxylate has a molecular weight of 307.39 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-butanoyl-2-hydroxy-6,6-dimethyl-4-prop-2-enyliminocyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 135423518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).