methyl 3-butanoyl-2-hydroxy-6,6-dimethyl-4-propan-2-yliminocyclohex-2-ene-1-carboxylate

C17H27NO4 — CID 135423489

IUPACmethyl 3-butanoyl-2-hydroxy-6,6-dimethyl-4-propan-2-yliminocyclohex-2-ene-1-carboxylate
SMILESCCCC(=O)C1=C(O)C(C(=O)OC)C(C)(C)C/C1=N\C(C)C
InChIInChI=1S/C17H27NO4/c1-7-8-12(19)13-11(18-10(2)3)9-17(4,5)14(15(13)20)16(21)22-6/h10,14,20H,7-9H2,1-6H3/b18-11+
InChIKeyDLGASCLJJQQBCW-WOJGMQOQSA-N
MW309.41 g/mol
LogP3.24
Rot. Bonds5

About methyl 3-butanoyl-2-hydroxy-6,6-dimethyl-4-propan-2-yliminocyclohex-2-ene-1-carboxylate

methyl 3-butanoyl-2-hydroxy-6,6-dimethyl-4-propan-2-yliminocyclohex-2-ene-1-carboxylate (PubChem CID 135423489) has the molecular formula C17H27NO4 and a molecular weight of 309.41 g/mol. Its IUPAC name is methyl 3-butanoyl-2-hydroxy-6,6-dimethyl-4-propan-2-yliminocyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-butanoyl-2-hydroxy-6,6-dimethyl-4-propan-2-yliminocyclohex-2-ene-1-carboxylate
PubChem CID135423489
Molecular FormulaC17H27NO4
Molecular Weight309.41 g/mol
Exact Mass309.19
IUPAC Namemethyl 3-butanoyl-2-hydroxy-6,6-dimethyl-4-propan-2-yliminocyclohex-2-ene-1-carboxylate
SMILESCCCC(=O)C1=C(O)C(C(=O)OC)C(C)(C)C/C1=N\C(C)C
InChIInChI=1S/C17H27NO4/c1-7-8-12(19)13-11(18-10(2)3)9-17(4,5)14(15(13)20)16(21)22-6/h10,14,20H,7-9H2,1-6H3/b18-11+
InChIKeyDLGASCLJJQQBCW-WOJGMQOQSA-N
XLogP3.24
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 53.24
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 methyl 3-butanoyl-2-hydroxy-6,6-dimethyl-4-propan-2-yliminocyclohex-2-ene-1-carboxylate?
The IUPAC name of methyl 3-butanoyl-2-hydroxy-6,6-dimethyl-4-propan-2-yliminocyclohex-2-ene-1-carboxylate (CID 135423489) is methyl 3-butanoyl-2-hydroxy-6,6-dimethyl-4-propan-2-yliminocyclohex-2-ene-1-carboxylate.
What is the SMILES notation for methyl 3-butanoyl-2-hydroxy-6,6-dimethyl-4-propan-2-yliminocyclohex-2-ene-1-carboxylate?
The canonical SMILES for methyl 3-butanoyl-2-hydroxy-6,6-dimethyl-4-propan-2-yliminocyclohex-2-ene-1-carboxylate is CCCC(=O)C1=C(O)C(C(=O)OC)C(C)(C)C/C1=N\C(C)C.
What is the InChIKey of methyl 3-butanoyl-2-hydroxy-6,6-dimethyl-4-propan-2-yliminocyclohex-2-ene-1-carboxylate?
The InChIKey is DLGASCLJJQQBCW-WOJGMQOQSA-N. The full InChI is InChI=1S/C17H27NO4/c1-7-8-12(19)13-11(18-10(2)3)9-17(4,5)14(15(13)20)16(21)22-6/h10,14,20H,7-9H2,1-6H3/b18-11+.
What are the key properties of methyl 3-butanoyl-2-hydroxy-6,6-dimethyl-4-propan-2-yliminocyclohex-2-ene-1-carboxylate?
methyl 3-butanoyl-2-hydroxy-6,6-dimethyl-4-propan-2-yliminocyclohex-2-ene-1-carboxylate has a molecular weight of 309.41 g/mol, XLogP of 3.24, 5 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-propan-2-yliminocyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 135423489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).