methyl 3-butanoyl-2-hydroxy-4-imino-6,6-dimethylcyclohex-2-ene-1-carboxylate

C14H21NO4 — CID 135423474

IUPACmethyl 3-butanoyl-2-hydroxy-4-imino-6,6-dimethylcyclohex-2-ene-1-carboxylate
SMILES[H]/N=C1\CC(C)(C)C(C(=O)OC)C(O)=C1C(=O)CCC
InChIInChI=1S/C14H21NO4/c1-5-6-9(16)10-8(15)7-14(2,3)11(12(10)17)13(18)19-4/h11,15,17H,5-7H2,1-4H3/b15-8+
InChIKeySEQCTXWXNRPZGS-OVCLIPMQSA-N
MW267.32 g/mol
LogP2.41
Rot. Bonds4

About methyl 3-butanoyl-2-hydroxy-4-imino-6,6-dimethylcyclohex-2-ene-1-carboxylate

methyl 3-butanoyl-2-hydroxy-4-imino-6,6-dimethylcyclohex-2-ene-1-carboxylate (PubChem CID 135423474) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is methyl 3-butanoyl-2-hydroxy-4-imino-6,6-dimethylcyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-butanoyl-2-hydroxy-4-imino-6,6-dimethylcyclohex-2-ene-1-carboxylate
PubChem CID135423474
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Namemethyl 3-butanoyl-2-hydroxy-4-imino-6,6-dimethylcyclohex-2-ene-1-carboxylate
SMILES[H]/N=C1\CC(C)(C)C(C(=O)OC)C(O)=C1C(=O)CCC
InChIInChI=1S/C14H21NO4/c1-5-6-9(16)10-8(15)7-14(2,3)11(12(10)17)13(18)19-4/h11,15,17H,5-7H2,1-4H3/b15-8+
InChIKeySEQCTXWXNRPZGS-OVCLIPMQSA-N
XLogP2.41
TPSA87.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 52.41
H-Bond Donors ≤ 52
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-4-imino-6,6-dimethylcyclohex-2-ene-1-carboxylate?
The IUPAC name of methyl 3-butanoyl-2-hydroxy-4-imino-6,6-dimethylcyclohex-2-ene-1-carboxylate (CID 135423474) is methyl 3-butanoyl-2-hydroxy-4-imino-6,6-dimethylcyclohex-2-ene-1-carboxylate.
What is the SMILES notation for methyl 3-butanoyl-2-hydroxy-4-imino-6,6-dimethylcyclohex-2-ene-1-carboxylate?
The canonical SMILES for methyl 3-butanoyl-2-hydroxy-4-imino-6,6-dimethylcyclohex-2-ene-1-carboxylate is [H]/N=C1\CC(C)(C)C(C(=O)OC)C(O)=C1C(=O)CCC.
What is the InChIKey of methyl 3-butanoyl-2-hydroxy-4-imino-6,6-dimethylcyclohex-2-ene-1-carboxylate?
The InChIKey is SEQCTXWXNRPZGS-OVCLIPMQSA-N. The full InChI is InChI=1S/C14H21NO4/c1-5-6-9(16)10-8(15)7-14(2,3)11(12(10)17)13(18)19-4/h11,15,17H,5-7H2,1-4H3/b15-8+.
What are the key properties of methyl 3-butanoyl-2-hydroxy-4-imino-6,6-dimethylcyclohex-2-ene-1-carboxylate?
methyl 3-butanoyl-2-hydroxy-4-imino-6,6-dimethylcyclohex-2-ene-1-carboxylate has a molecular weight of 267.32 g/mol, XLogP of 2.41, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-butanoyl-2-hydroxy-4-imino-6,6-dimethylcyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 135423474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).