methyl (2Z)-6-(cyclohexylamino)-4-hydroxy-6-oxohexa-2,4-dienoate

C13H19NO4 — CID 54716129

IUPACmethyl (2Z)-6-(cyclohexylamino)-4-hydroxy-6-oxohexa-2,4-dienoate
SMILESCOC(=O)/C=C\C(O)=CC(=O)NC1CCCCC1
InChIInChI=1S/C13H19NO4/c1-18-13(17)8-7-11(15)9-12(16)14-10-5-3-2-4-6-10/h7-10,15H,2-6H2,1H3,(H,14,16)/b8-7-,11-9?
InChIKeyLVMHOHFDOFRLKM-GYPFFMPGSA-N
MW253.30 g/mol
LogP1.61
Rot. Bonds4

About methyl (2Z)-6-(cyclohexylamino)-4-hydroxy-6-oxohexa-2,4-dienoate

methyl (2Z)-6-(cyclohexylamino)-4-hydroxy-6-oxohexa-2,4-dienoate (PubChem CID 54716129) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is methyl (2Z)-6-(cyclohexylamino)-4-hydroxy-6-oxohexa-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2Z)-6-(cyclohexylamino)-4-hydroxy-6-oxohexa-2,4-dienoate
PubChem CID54716129
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Namemethyl (2Z)-6-(cyclohexylamino)-4-hydroxy-6-oxohexa-2,4-dienoate
SMILESCOC(=O)/C=C\C(O)=CC(=O)NC1CCCCC1
InChIInChI=1S/C13H19NO4/c1-18-13(17)8-7-11(15)9-12(16)14-10-5-3-2-4-6-10/h7-10,15H,2-6H2,1H3,(H,14,16)/b8-7-,11-9?
InChIKeyLVMHOHFDOFRLKM-GYPFFMPGSA-N
XLogP1.61
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(Z)-N-cyclopentyl-3-methoxybut-2-enamide
CID 70612177
N-cycloheptyl-3-methylbut-2-enamide
CID 51109528
(Z)-N,N'-dicyclohexylbut-2-enediamide
CID 139188308
(E)-N-cyclohexyl-3-methyl-4-oxopent-2-enamide
CID 10878394
N-cyclodecylprop-2-enamide
CID 18400354
methyl (Z)-3-amino-4-(cyclohexylamino)-4-oxobut-2-enoate
CID 16647731
methyl N-cyclohexadecylcarbamate
CID 131977131
4-O-cyclopentyl 1-O-methyl (Z)-but-2-enedioate
CID 66902675
N-cyclohexylhexa-2,4-dienamide
CID 71382981
4-O-[2-(cyclohexylcarbamoyloxy)-3-methylbutyl] 1-O-methyl but-2-enedioate
CID 167312524
N-cyclohexyl-3-cyclopentylprop-2-enamide
CID 141179456
dimethyl (E,4Z)-4-[(cyclopentylamino)methylidene]pent-2-enedioate
CID 15946192

Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-6-(cyclohexylamino)-4-hydroxy-6-oxohexa-2,4-dienoate?
The IUPAC name of methyl (2Z)-6-(cyclohexylamino)-4-hydroxy-6-oxohexa-2,4-dienoate (CID 54716129) is methyl (2Z)-6-(cyclohexylamino)-4-hydroxy-6-oxohexa-2,4-dienoate.
What is the SMILES notation for methyl (2Z)-6-(cyclohexylamino)-4-hydroxy-6-oxohexa-2,4-dienoate?
The canonical SMILES for methyl (2Z)-6-(cyclohexylamino)-4-hydroxy-6-oxohexa-2,4-dienoate is COC(=O)/C=C\C(O)=CC(=O)NC1CCCCC1.
What is the InChIKey of methyl (2Z)-6-(cyclohexylamino)-4-hydroxy-6-oxohexa-2,4-dienoate?
The InChIKey is LVMHOHFDOFRLKM-GYPFFMPGSA-N. The full InChI is InChI=1S/C13H19NO4/c1-18-13(17)8-7-11(15)9-12(16)14-10-5-3-2-4-6-10/h7-10,15H,2-6H2,1H3,(H,14,16)/b8-7-,11-9?.
What are the key properties of methyl (2Z)-6-(cyclohexylamino)-4-hydroxy-6-oxohexa-2,4-dienoate?
methyl (2Z)-6-(cyclohexylamino)-4-hydroxy-6-oxohexa-2,4-dienoate has a molecular weight of 253.30 g/mol, XLogP of 1.61, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-6-(cyclohexylamino)-4-hydroxy-6-oxohexa-2,4-dienoate is sourced from PubChem (CID 54716129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).