ethyl (E)-2-(2,2-dimethylpropanoylamino)-6-hydroxyhex-3-enoate

C13H23NO4 — CID 19764892

IUPACethyl (E)-2-(2,2-dimethylpropanoylamino)-6-hydroxyhex-3-enoate
SMILESCCOC(=O)C(/C=C/CCO)NC(=O)C(C)(C)C
InChIInChI=1S/C13H23NO4/c1-5-18-11(16)10(8-6-7-9-15)14-12(17)13(2,3)4/h6,8,10,15H,5,7,9H2,1-4H3,(H,14,17)/b8-6+
InChIKeyMCSURNZZBQYUML-SOFGYWHQSA-N
MW257.33 g/mol
LogP1.02
Rot. Bonds6

About ethyl (E)-2-(2,2-dimethylpropanoylamino)-6-hydroxyhex-3-enoate

ethyl (E)-2-(2,2-dimethylpropanoylamino)-6-hydroxyhex-3-enoate (PubChem CID 19764892) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is ethyl (E)-2-(2,2-dimethylpropanoylamino)-6-hydroxyhex-3-enoate.

Molecular Properties

Compound Nameethyl (E)-2-(2,2-dimethylpropanoylamino)-6-hydroxyhex-3-enoate
PubChem CID19764892
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Nameethyl (E)-2-(2,2-dimethylpropanoylamino)-6-hydroxyhex-3-enoate
SMILESCCOC(=O)C(/C=C/CCO)NC(=O)C(C)(C)C
InChIInChI=1S/C13H23NO4/c1-5-18-11(16)10(8-6-7-9-15)14-12(17)13(2,3)4/h6,8,10,15H,5,7,9H2,1-4H3,(H,14,17)/b8-6+
InChIKeyMCSURNZZBQYUML-SOFGYWHQSA-N
XLogP1.02
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S,6S,11Z,13R)-3,6,13-trimethyl-1,8-dioxa-4-azacyclotetradec-11-ene-2,5,9-trione
CID 16758341
methyl (2S)-2-[[(Z,5R)-6-hydroxy-5-methylhex-3-enoyl]amino]propanoate
CID 16758352
(3S,6S,13R)-3,6,13-trimethyl-1,8-dioxa-4-azacyclotetradec-11-ene-2,5,9-trione
CID 6636921
(E)-6-(2,2-dimethylpropanoyloxy)-2-(pentylamino)hex-3-enoic acid
CID 19764879
6-(2,2-Dimethylpropanoyloxy)-2-(pentylamino)hex-3-enoic acid
CID 53668756
Ethyl 2-(2,2-dimethylpropanoylamino)-6-hydroxyhex-3-enoate
CID 54065621
Propyl 2-acetamidopent-3-enoate
CID 54298805
(E)-2-acetamido-6-methoxy-6-oxohex-3-enoic acid
CID 59539445
methyl (E)-5-acetamido-6-hydroxyhex-3-enoate
CID 59539458
tert-butyl 5-(hydroxymethyl)-2,5-dihydro-1H-pyrrole-2-carboxylate
CID 69722893
2-Acetamido-6-methoxy-6-oxohex-3-enoic acid
CID 72320622
Methyl 5-acetamido-6-hydroxyhex-3-enoate
CID 72320630

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-(2,2-dimethylpropanoylamino)-6-hydroxyhex-3-enoate?
The IUPAC name of ethyl (E)-2-(2,2-dimethylpropanoylamino)-6-hydroxyhex-3-enoate (CID 19764892) is ethyl (E)-2-(2,2-dimethylpropanoylamino)-6-hydroxyhex-3-enoate.
What is the SMILES notation for ethyl (E)-2-(2,2-dimethylpropanoylamino)-6-hydroxyhex-3-enoate?
The canonical SMILES for ethyl (E)-2-(2,2-dimethylpropanoylamino)-6-hydroxyhex-3-enoate is CCOC(=O)C(/C=C/CCO)NC(=O)C(C)(C)C.
What is the InChIKey of ethyl (E)-2-(2,2-dimethylpropanoylamino)-6-hydroxyhex-3-enoate?
The InChIKey is MCSURNZZBQYUML-SOFGYWHQSA-N. The full InChI is InChI=1S/C13H23NO4/c1-5-18-11(16)10(8-6-7-9-15)14-12(17)13(2,3)4/h6,8,10,15H,5,7,9H2,1-4H3,(H,14,17)/b8-6+.
What are the key properties of ethyl (E)-2-(2,2-dimethylpropanoylamino)-6-hydroxyhex-3-enoate?
ethyl (E)-2-(2,2-dimethylpropanoylamino)-6-hydroxyhex-3-enoate has a molecular weight of 257.33 g/mol, XLogP of 1.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-(2,2-dimethylpropanoylamino)-6-hydroxyhex-3-enoate is sourced from PubChem (CID 19764892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).