methyl 2-hydroxy-3-(2-imino-1-prop-2-enoxybutyl)-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate

C17H25NO5 — CID 174270462

IUPACmethyl 2-hydroxy-3-(2-imino-1-prop-2-enoxybutyl)-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
SMILES[H]/N=C(\CC)C(OCC=C)C1=C(O)C(C(=O)OC)C(C)(C)CC1=O
InChIInChI=1S/C17H25NO5/c1-6-8-23-15(10(18)7-2)12-11(19)9-17(3,4)13(14(12)20)16(21)22-5/h6,13,15,18,20H,1,7-9H2,2-5H3/b18-10+
InChIKeyPQKPQPYIBDJDPI-VCHYOVAHSA-N
MW323.39 g/mol
LogP2.59
Rot. Bonds7

About methyl 2-hydroxy-3-(2-imino-1-prop-2-enoxybutyl)-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate

methyl 2-hydroxy-3-(2-imino-1-prop-2-enoxybutyl)-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate (PubChem CID 174270462) has the molecular formula C17H25NO5 and a molecular weight of 323.39 g/mol. Its IUPAC name is methyl 2-hydroxy-3-(2-imino-1-prop-2-enoxybutyl)-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-hydroxy-3-(2-imino-1-prop-2-enoxybutyl)-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
PubChem CID174270462
Molecular FormulaC17H25NO5
Molecular Weight323.39 g/mol
Exact Mass323.17
IUPAC Namemethyl 2-hydroxy-3-(2-imino-1-prop-2-enoxybutyl)-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
SMILES[H]/N=C(\CC)C(OCC=C)C1=C(O)C(C(=O)OC)C(C)(C)CC1=O
InChIInChI=1S/C17H25NO5/c1-6-8-23-15(10(18)7-2)12-11(19)9-17(3,4)13(14(12)20)16(21)22-5/h6,13,15,18,20H,1,7-9H2,2-5H3/b18-10+
InChIKeyPQKPQPYIBDJDPI-VCHYOVAHSA-N
XLogP2.59
TPSA96.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-3-(2-imino-1-prop-2-enoxybutyl)-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate?
The IUPAC name of methyl 2-hydroxy-3-(2-imino-1-prop-2-enoxybutyl)-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate (CID 174270462) is methyl 2-hydroxy-3-(2-imino-1-prop-2-enoxybutyl)-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate.
What is the SMILES notation for methyl 2-hydroxy-3-(2-imino-1-prop-2-enoxybutyl)-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate?
The canonical SMILES for methyl 2-hydroxy-3-(2-imino-1-prop-2-enoxybutyl)-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate is [H]/N=C(\CC)C(OCC=C)C1=C(O)C(C(=O)OC)C(C)(C)CC1=O.
What is the InChIKey of methyl 2-hydroxy-3-(2-imino-1-prop-2-enoxybutyl)-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate?
The InChIKey is PQKPQPYIBDJDPI-VCHYOVAHSA-N. The full InChI is InChI=1S/C17H25NO5/c1-6-8-23-15(10(18)7-2)12-11(19)9-17(3,4)13(14(12)20)16(21)22-5/h6,13,15,18,20H,1,7-9H2,2-5H3/b18-10+.
What are the key properties of methyl 2-hydroxy-3-(2-imino-1-prop-2-enoxybutyl)-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate?
methyl 2-hydroxy-3-(2-imino-1-prop-2-enoxybutyl)-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate has a molecular weight of 323.39 g/mol, XLogP of 2.59, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-3-(2-imino-1-prop-2-enoxybutyl)-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 174270462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).