diethyl 6-amino-4-hydroxy-6-methylhept-2-enedioate

C12H21NO5 — CID 123393717

IUPACdiethyl 6-amino-4-hydroxy-6-methylhept-2-enedioate
SMILESCCOC(=O)C=CC(O)CC(C)(N)C(=O)OCC
InChIInChI=1S/C12H21NO5/c1-4-17-10(15)7-6-9(14)8-12(3,13)11(16)18-5-2/h6-7,9,14H,4-5,8,13H2,1-3H3
InChIKeySJGYYGVCAPRCTK-UHFFFAOYSA-N
MW259.30 g/mol
LogP0.14
Rot. Bonds7

About diethyl 6-amino-4-hydroxy-6-methylhept-2-enedioate

diethyl 6-amino-4-hydroxy-6-methylhept-2-enedioate (PubChem CID 123393717) has the molecular formula C12H21NO5 and a molecular weight of 259.30 g/mol. Its IUPAC name is diethyl 6-amino-4-hydroxy-6-methylhept-2-enedioate.

Molecular Properties

Compound Namediethyl 6-amino-4-hydroxy-6-methylhept-2-enedioate
PubChem CID123393717
Molecular FormulaC12H21NO5
Molecular Weight259.30 g/mol
Exact Mass259.14
IUPAC Namediethyl 6-amino-4-hydroxy-6-methylhept-2-enedioate
SMILESCCOC(=O)C=CC(O)CC(C)(N)C(=O)OCC
InChIInChI=1S/C12H21NO5/c1-4-17-10(15)7-6-9(14)8-12(3,13)11(16)18-5-2/h6-7,9,14H,4-5,8,13H2,1-3H3
InChIKeySJGYYGVCAPRCTK-UHFFFAOYSA-N
XLogP0.14
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-hydroxyhex-2-enoate
CID 568162
ethyl 2-amino-2-methylbutanoate;hydrochloride
CID 175342051
ethyl (E)-4-bromohex-2-enoate
CID 15382776
ethyl 4-bromohex-2-enoate
CID 54551136
ethyl 4-amino-4-methylpent-2-enoate
CID 175544882
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
ethyl 2-amino-2-methyl-4-propan-2-ylsulfanylpentanoate
CID 64712073
ethyl (2E,4E)-3-ethoxy-6-hydroxyocta-2,4-dienoate
CID 101021108
ethyl (2S)-2-amino-2-methyl-3-sulfanylpropanoate
CID 45082477
ethyl (Z)-4,4-diethoxybut-2-enoate
CID 5355975
4-O-(2-aminopropan-2-yl) 1-O-ethyl (Z)-but-2-enedioate
CID 174825122
ethyl (E,4S,5R)-4-bromo-5-cyclohexyl-5-hydroxypent-2-enoate
CID 102070633

Frequently Asked Questions

What is the IUPAC name of diethyl 6-amino-4-hydroxy-6-methylhept-2-enedioate?
The IUPAC name of diethyl 6-amino-4-hydroxy-6-methylhept-2-enedioate (CID 123393717) is diethyl 6-amino-4-hydroxy-6-methylhept-2-enedioate.
What is the SMILES notation for diethyl 6-amino-4-hydroxy-6-methylhept-2-enedioate?
The canonical SMILES for diethyl 6-amino-4-hydroxy-6-methylhept-2-enedioate is CCOC(=O)C=CC(O)CC(C)(N)C(=O)OCC.
What is the InChIKey of diethyl 6-amino-4-hydroxy-6-methylhept-2-enedioate?
The InChIKey is SJGYYGVCAPRCTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO5/c1-4-17-10(15)7-6-9(14)8-12(3,13)11(16)18-5-2/h6-7,9,14H,4-5,8,13H2,1-3H3.
What are the key properties of diethyl 6-amino-4-hydroxy-6-methylhept-2-enedioate?
diethyl 6-amino-4-hydroxy-6-methylhept-2-enedioate has a molecular weight of 259.30 g/mol, XLogP of 0.14, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 6-amino-4-hydroxy-6-methylhept-2-enedioate is sourced from PubChem (CID 123393717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).