ethyl (Z)-6-amino-3-hydroxy-2-methyl-6-(4-methylphenyl)-4-oxohex-5-enoate

C16H21NO4 — CID 101351750

IUPACethyl (Z)-6-amino-3-hydroxy-2-methyl-6-(4-methylphenyl)-4-oxohex-5-enoate
SMILESCCOC(=O)C(C)C(O)C(=O)/C=C(\N)c1ccc(C)cc1
InChIInChI=1S/C16H21NO4/c1-4-21-16(20)11(3)15(19)14(18)9-13(17)12-7-5-10(2)6-8-12/h5-9,11,15,19H,4,17H2,1-3H3/b13-9-
InChIKeyHKCVHKXWVSGSBB-LCYFTJDESA-N
MW291.35 g/mol
LogP1.42
Rot. Bonds6

About ethyl (Z)-6-amino-3-hydroxy-2-methyl-6-(4-methylphenyl)-4-oxohex-5-enoate

ethyl (Z)-6-amino-3-hydroxy-2-methyl-6-(4-methylphenyl)-4-oxohex-5-enoate (PubChem CID 101351750) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is ethyl (Z)-6-amino-3-hydroxy-2-methyl-6-(4-methylphenyl)-4-oxohex-5-enoate.

Molecular Properties

Compound Nameethyl (Z)-6-amino-3-hydroxy-2-methyl-6-(4-methylphenyl)-4-oxohex-5-enoate
PubChem CID101351750
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Nameethyl (Z)-6-amino-3-hydroxy-2-methyl-6-(4-methylphenyl)-4-oxohex-5-enoate
SMILESCCOC(=O)C(C)C(O)C(=O)/C=C(\N)c1ccc(C)cc1
InChIInChI=1S/C16H21NO4/c1-4-21-16(20)11(3)15(19)14(18)9-13(17)12-7-5-10(2)6-8-12/h5-9,11,15,19H,4,17H2,1-3H3/b13-9-
InChIKeyHKCVHKXWVSGSBB-LCYFTJDESA-N
XLogP1.42
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (Z)-3-amino-3-(4-methylphenyl)prop-2-enoate
CID 12021527
diethyl (2S,3S)-2-hydroxy-3-methylbutanedioate
CID 2192559
diethyl (2S,3R)-2-hydroxy-3-methylbutanedioate
CID 2192560
ethyl (2R,3S)-3-hydroxy-2-methyl-4-oxopentanoate
CID 58991559
diethyl 2,3-dihydroxybutanedioate;2-(4-methylbenzoyl)-3-(4-methylphenyl)-3-oxopropanoic acid
CID 175293907
butane;1,1-diethoxyethane;(E)-1-(4-methylphenyl)-2-nitroethenamine
CID 67827979
ethyl 2-[bis(4-methylphenyl)methylideneamino]-2-hydroxyacetate
CID 88793347
ethyl (2S)-2-carbamoyl-6-hydroxy-6-(4-methylphenyl)-3,4-dioxohex-5-enoate
CID 7329842
(E)-3-amino-3-(4-methylphenyl)-1-phenylprop-2-en-1-one
CID 21160961
ethyl 3-hydroxy-3-(4-methylphenyl)prop-2-enoate
CID 71356233
(Z)-3-amino-3-(4-methylphenyl)-1-phenylprop-2-en-1-one
CID 5376861
ethyl 4-methylbenzoate;hydrochloride
CID 172804692

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-6-amino-3-hydroxy-2-methyl-6-(4-methylphenyl)-4-oxohex-5-enoate?
The IUPAC name of ethyl (Z)-6-amino-3-hydroxy-2-methyl-6-(4-methylphenyl)-4-oxohex-5-enoate (CID 101351750) is ethyl (Z)-6-amino-3-hydroxy-2-methyl-6-(4-methylphenyl)-4-oxohex-5-enoate.
What is the SMILES notation for ethyl (Z)-6-amino-3-hydroxy-2-methyl-6-(4-methylphenyl)-4-oxohex-5-enoate?
The canonical SMILES for ethyl (Z)-6-amino-3-hydroxy-2-methyl-6-(4-methylphenyl)-4-oxohex-5-enoate is CCOC(=O)C(C)C(O)C(=O)/C=C(\N)c1ccc(C)cc1.
What is the InChIKey of ethyl (Z)-6-amino-3-hydroxy-2-methyl-6-(4-methylphenyl)-4-oxohex-5-enoate?
The InChIKey is HKCVHKXWVSGSBB-LCYFTJDESA-N. The full InChI is InChI=1S/C16H21NO4/c1-4-21-16(20)11(3)15(19)14(18)9-13(17)12-7-5-10(2)6-8-12/h5-9,11,15,19H,4,17H2,1-3H3/b13-9-.
What are the key properties of ethyl (Z)-6-amino-3-hydroxy-2-methyl-6-(4-methylphenyl)-4-oxohex-5-enoate?
ethyl (Z)-6-amino-3-hydroxy-2-methyl-6-(4-methylphenyl)-4-oxohex-5-enoate has a molecular weight of 291.35 g/mol, XLogP of 1.42, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-6-amino-3-hydroxy-2-methyl-6-(4-methylphenyl)-4-oxohex-5-enoate is sourced from PubChem (CID 101351750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).