methyl 4-heptylimino-4-(2-hydroxy-6-oxocyclohexen-1-yl)butanoate

C18H29NO4 — CID 135526457

IUPACmethyl 4-heptylimino-4-(2-hydroxy-6-oxocyclohexen-1-yl)butanoate
SMILESCCCCCCC/N=C(\CCC(=O)OC)C1=C(O)CCCC1=O
InChIInChI=1S/C18H29NO4/c1-3-4-5-6-7-13-19-14(11-12-17(22)23-2)18-15(20)9-8-10-16(18)21/h20H,3-13H2,1-2H3/b19-14+
InChIKeyPGRKUZKKUUTGJY-XMHGGMMESA-N
MW323.43 g/mol
LogP3.92
Rot. Bonds10

About methyl 4-heptylimino-4-(2-hydroxy-6-oxocyclohexen-1-yl)butanoate

methyl 4-heptylimino-4-(2-hydroxy-6-oxocyclohexen-1-yl)butanoate (PubChem CID 135526457) has the molecular formula C18H29NO4 and a molecular weight of 323.43 g/mol. Its IUPAC name is methyl 4-heptylimino-4-(2-hydroxy-6-oxocyclohexen-1-yl)butanoate.

Molecular Properties

Compound Namemethyl 4-heptylimino-4-(2-hydroxy-6-oxocyclohexen-1-yl)butanoate
PubChem CID135526457
Molecular FormulaC18H29NO4
Molecular Weight323.43 g/mol
Exact Mass323.21
IUPAC Namemethyl 4-heptylimino-4-(2-hydroxy-6-oxocyclohexen-1-yl)butanoate
SMILESCCCCCCC/N=C(\CCC(=O)OC)C1=C(O)CCCC1=O
InChIInChI=1S/C18H29NO4/c1-3-4-5-6-7-13-19-14(11-12-17(22)23-2)18-15(20)9-8-10-16(18)21/h20H,3-13H2,1-2H3/b19-14+
InChIKeyPGRKUZKKUUTGJY-XMHGGMMESA-N
XLogP3.92
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.43
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-butylimino-4-(2-hydroxy-6-oxocyclohexen-1-yl)butanoate
CID 135526453
2-[[1-(2-hydroxy-6-oxocyclohexen-1-yl)-4-methoxy-4-oxobutylidene]amino]propanoic acid
CID 135539843
methyl 3-[(N'-octylcarbamimidoyl)amino]propanoate;hydroiodide
CID 111063886
methyl heptanoate
CID 7826
methyl octadecanoate;methyl octanoate
CID 157178883
methyl heptadecanoate
CID 15609
methyl tetradecanoate
CID 89052795
methyl (4E)-4-ethoxyimino-4-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)butanoate
CID 135627268
methyl 7-(2,6-dioxocyclohexylidene)-7-hydroxyheptanoate
CID 11108350
methyl 3-[(N-ethyl-N'-pentylcarbamimidoyl)amino]propanoate;hydroiodide
CID 111128892
methyl heptanoate;dihydrochloride
CID 140971064
CID 159528754
CID 159528754

Frequently Asked Questions

What is the IUPAC name of methyl 4-heptylimino-4-(2-hydroxy-6-oxocyclohexen-1-yl)butanoate?
The IUPAC name of methyl 4-heptylimino-4-(2-hydroxy-6-oxocyclohexen-1-yl)butanoate (CID 135526457) is methyl 4-heptylimino-4-(2-hydroxy-6-oxocyclohexen-1-yl)butanoate.
What is the SMILES notation for methyl 4-heptylimino-4-(2-hydroxy-6-oxocyclohexen-1-yl)butanoate?
The canonical SMILES for methyl 4-heptylimino-4-(2-hydroxy-6-oxocyclohexen-1-yl)butanoate is CCCCCCC/N=C(\CCC(=O)OC)C1=C(O)CCCC1=O.
What is the InChIKey of methyl 4-heptylimino-4-(2-hydroxy-6-oxocyclohexen-1-yl)butanoate?
The InChIKey is PGRKUZKKUUTGJY-XMHGGMMESA-N. The full InChI is InChI=1S/C18H29NO4/c1-3-4-5-6-7-13-19-14(11-12-17(22)23-2)18-15(20)9-8-10-16(18)21/h20H,3-13H2,1-2H3/b19-14+.
What are the key properties of methyl 4-heptylimino-4-(2-hydroxy-6-oxocyclohexen-1-yl)butanoate?
methyl 4-heptylimino-4-(2-hydroxy-6-oxocyclohexen-1-yl)butanoate has a molecular weight of 323.43 g/mol, XLogP of 3.92, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-heptylimino-4-(2-hydroxy-6-oxocyclohexen-1-yl)butanoate is sourced from PubChem (CID 135526457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).