ethyl (Z)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate

C13H23NO4 — CID 165352188

IUPACethyl (Z)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate
SMILESCCOC(=O)/C=C\CCCNC(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO4/c1-5-17-11(15)9-7-6-8-10-14-12(16)18-13(2,3)4/h7,9H,5-6,8,10H2,1-4H3,(H,14,16)/b9-7-
InChIKeyHFZMXVYVTGGJRA-CLFYSBASSA-N
MW257.33 g/mol
LogP2.41
Rot. Bonds6

About ethyl (Z)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate

ethyl (Z)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate (PubChem CID 165352188) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is ethyl (Z)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate
PubChem CID165352188
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Nameethyl (Z)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate
SMILESCCOC(=O)/C=C\CCCNC(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO4/c1-5-17-11(15)9-7-6-8-10-14-12(16)18-13(2,3)4/h7,9H,5-6,8,10H2,1-4H3,(H,14,16)/b9-7-
InChIKeyHFZMXVYVTGGJRA-CLFYSBASSA-N
XLogP2.41
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2E,4E,6E)-9-[(2-methylpropan-2-yl)oxycarbonylamino]nona-2,4,6-trienoate
CID 71600473
7-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxohept-5-enoic acid
CID 123357313
ethyl 4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate
CID 54234690
tert-butyl N-[(4E,6Z)-7-methoxyhepta-4,6-dienyl]carbamate
CID 11160831
ethyl (Z,6S)-7-iodo-6-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoate
CID 11784266
tert-butyl N-(3-oxopropyl)carbamate;ethyl (E)-4-diethoxyphosphorylbut-2-enoate;ethyl (2E,4E)-7-[(2-methylpropan-2-yl)oxycarbonylamino]hepta-2,4-dienoate
CID 158684486
ditert-butyl (2E,8E)-deca-2,8-dienedioate
CID 11266898
ethyl (E)-7-[(2-methylpropan-2-yl)oxycarbonylamino]hept-5-enoate
CID 143719644
ethyl tridec-2-enoate
CID 54010960
ethyl (E)-octadec-2-enoate
CID 10913939
ethyl (E)-7-aminohept-2-enoate
CID 55267330
ethyl (E)-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pent-2-enoate
CID 11267155

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate?
The IUPAC name of ethyl (Z)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate (CID 165352188) is ethyl (Z)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate.
What is the SMILES notation for ethyl (Z)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate?
The canonical SMILES for ethyl (Z)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate is CCOC(=O)/C=C\CCCNC(=O)OC(C)(C)C.
What is the InChIKey of ethyl (Z)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate?
The InChIKey is HFZMXVYVTGGJRA-CLFYSBASSA-N. The full InChI is InChI=1S/C13H23NO4/c1-5-17-11(15)9-7-6-8-10-14-12(16)18-13(2,3)4/h7,9H,5-6,8,10H2,1-4H3,(H,14,16)/b9-7-.
What are the key properties of ethyl (Z)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate?
ethyl (Z)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate has a molecular weight of 257.33 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate is sourced from PubChem (CID 165352188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).