ethyl (Z,4R,5R)-3-(methoxyamino)-4,5-dimethyloct-2-enoate

C13H25NO3 — CID 86597973

IUPACethyl (Z,4R,5R)-3-(methoxyamino)-4,5-dimethyloct-2-enoate
SMILESCCC[C@@H](C)[C@@H](C)/C(=C/C(=O)OCC)NOC
InChIInChI=1S/C13H25NO3/c1-6-8-10(3)11(4)12(14-16-5)9-13(15)17-7-2/h9-11,14H,6-8H2,1-5H3/b12-9-/t10-,11-/m1/s1
InChIKeyLIJUGLOEBMISCG-ZQKHDVBCSA-N
MW243.35 g/mol
LogP2.66
Rot. Bonds8

About ethyl (Z,4R,5R)-3-(methoxyamino)-4,5-dimethyloct-2-enoate

ethyl (Z,4R,5R)-3-(methoxyamino)-4,5-dimethyloct-2-enoate (PubChem CID 86597973) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is ethyl (Z,4R,5R)-3-(methoxyamino)-4,5-dimethyloct-2-enoate.

Molecular Properties

Compound Nameethyl (Z,4R,5R)-3-(methoxyamino)-4,5-dimethyloct-2-enoate
PubChem CID86597973
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Nameethyl (Z,4R,5R)-3-(methoxyamino)-4,5-dimethyloct-2-enoate
SMILESCCC[C@@H](C)[C@@H](C)/C(=C/C(=O)OCC)NOC
InChIInChI=1S/C13H25NO3/c1-6-8-10(3)11(4)12(14-16-5)9-13(15)17-7-2/h9-11,14H,6-8H2,1-5H3/b12-9-/t10-,11-/m1/s1
InChIKeyLIJUGLOEBMISCG-ZQKHDVBCSA-N
XLogP2.66
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (Z)-3-acetamido-4,5-dimethyloct-2-enoate
CID 87936846
ethyl 3,4-dimethylhept-2-enoate
CID 123957528
ethyl 3-hydroxy-4-methylpent-2-enoate
CID 71406966
ethyl (Z,5R)-3-amino-5-methyloct-2-enoate
CID 56839612
4-O-ethyl 1-O-methyl (E)-2-methylbut-2-enedioate
CID 15441035
ethyl 3-methoxy-5-methylhex-2-enoate
CID 54510304
4-O-ethyl 1-O-methyl (E)-2-ethylbut-2-enedioate
CID 15881677
ethyl (Z)-4-iodo-3-methoxybut-2-enoate
CID 5370550
2,3-dimethylhexanamide
CID 55291364
ethyl (E)-4-(methoxymethoxy)-3-propylhept-2-enoate
CID 5364264
ethyl (E)-3-amino-4-methylpent-2-enoate
CID 11579171
ethyl (2R,3S)-2,3-dimethylheptanoate
CID 12933610

Frequently Asked Questions

What is the IUPAC name of ethyl (Z,4R,5R)-3-(methoxyamino)-4,5-dimethyloct-2-enoate?
The IUPAC name of ethyl (Z,4R,5R)-3-(methoxyamino)-4,5-dimethyloct-2-enoate (CID 86597973) is ethyl (Z,4R,5R)-3-(methoxyamino)-4,5-dimethyloct-2-enoate.
What is the SMILES notation for ethyl (Z,4R,5R)-3-(methoxyamino)-4,5-dimethyloct-2-enoate?
The canonical SMILES for ethyl (Z,4R,5R)-3-(methoxyamino)-4,5-dimethyloct-2-enoate is CCC[C@@H](C)[C@@H](C)/C(=C/C(=O)OCC)NOC.
What is the InChIKey of ethyl (Z,4R,5R)-3-(methoxyamino)-4,5-dimethyloct-2-enoate?
The InChIKey is LIJUGLOEBMISCG-ZQKHDVBCSA-N. The full InChI is InChI=1S/C13H25NO3/c1-6-8-10(3)11(4)12(14-16-5)9-13(15)17-7-2/h9-11,14H,6-8H2,1-5H3/b12-9-/t10-,11-/m1/s1.
What are the key properties of ethyl (Z,4R,5R)-3-(methoxyamino)-4,5-dimethyloct-2-enoate?
ethyl (Z,4R,5R)-3-(methoxyamino)-4,5-dimethyloct-2-enoate has a molecular weight of 243.35 g/mol, XLogP of 2.66, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z,4R,5R)-3-(methoxyamino)-4,5-dimethyloct-2-enoate is sourced from PubChem (CID 86597973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).