methyl (2Z,4Z)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(Z)-prop-1-enyl]hexa-2,4-dienoate

C15H23NO4 — CID 143039873

IUPACmethyl (2Z,4Z)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(Z)-prop-1-enyl]hexa-2,4-dienoate
SMILESC/C=C\C(NC(=O)OC(C)(C)C)=C(/C=C\C)C(=O)OC
InChIInChI=1S/C15H23NO4/c1-7-9-11(13(17)19-6)12(10-8-2)16-14(18)20-15(3,4)5/h7-10H,1-6H3,(H,16,18)/b9-7-,10-8-,12-11-
InChIKeyIVAAJURERXLEDE-XUJPKIMESA-N
MW281.35 g/mol
LogP3.09
Rot. Bonds4

About methyl (2Z,4Z)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(Z)-prop-1-enyl]hexa-2,4-dienoate

methyl (2Z,4Z)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(Z)-prop-1-enyl]hexa-2,4-dienoate (PubChem CID 143039873) has the molecular formula C15H23NO4 and a molecular weight of 281.35 g/mol. Its IUPAC name is methyl (2Z,4Z)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(Z)-prop-1-enyl]hexa-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2Z,4Z)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(Z)-prop-1-enyl]hexa-2,4-dienoate
PubChem CID143039873
Molecular FormulaC15H23NO4
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Namemethyl (2Z,4Z)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(Z)-prop-1-enyl]hexa-2,4-dienoate
SMILESC/C=C\C(NC(=O)OC(C)(C)C)=C(/C=C\C)C(=O)OC
InChIInChI=1S/C15H23NO4/c1-7-9-11(13(17)19-6)12(10-8-2)16-14(18)20-15(3,4)5/h7-10H,1-6H3,(H,16,18)/b9-7-,10-8-,12-11-
InChIKeyIVAAJURERXLEDE-XUJPKIMESA-N
XLogP3.09
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (2Z,4Z)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(Z)-prop-1-enyl]hexa-2,4-dienoate with MolForge

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Related Compounds

dimethyl (Z)-2-ethyl-3-[(Z)-prop-1-enyl]but-2-enedioate
CID 88960808
methyl (2Z)-2-[(2-methylpropan-2-yl)oxycarbonylamino]penta-2,4-dienoate
CID 101448567
methyl (E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate
CID 14370745
(2-methylpropan-2-yl)oxycarbonylcarbamic acid
CID 15431621
ethyl (E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate
CID 101049189
ethyl (Z)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate
CID 10633164
tert-butyl N-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]carbamate
CID 142024551
methyl N-[(E)-but-2-enoyl]carbamate
CID 16719385
tert-butyl N-prop-2-enoylcarbamate
CID 14817908
[(Z)-4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobut-2-enyl]-methylphosphinic acid
CID 87621768
methyl (E)-3-(1-methylcyclobutyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate
CID 68907012
tert-butyl N-ethanethioylcarbamate
CID 20745944

Frequently Asked Questions

What is the IUPAC name of methyl (2Z,4Z)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(Z)-prop-1-enyl]hexa-2,4-dienoate?
The IUPAC name of methyl (2Z,4Z)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(Z)-prop-1-enyl]hexa-2,4-dienoate (CID 143039873) is methyl (2Z,4Z)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(Z)-prop-1-enyl]hexa-2,4-dienoate.
What is the SMILES notation for methyl (2Z,4Z)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(Z)-prop-1-enyl]hexa-2,4-dienoate?
The canonical SMILES for methyl (2Z,4Z)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(Z)-prop-1-enyl]hexa-2,4-dienoate is C/C=C\C(NC(=O)OC(C)(C)C)=C(/C=C\C)C(=O)OC.
What is the InChIKey of methyl (2Z,4Z)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(Z)-prop-1-enyl]hexa-2,4-dienoate?
The InChIKey is IVAAJURERXLEDE-XUJPKIMESA-N. The full InChI is InChI=1S/C15H23NO4/c1-7-9-11(13(17)19-6)12(10-8-2)16-14(18)20-15(3,4)5/h7-10H,1-6H3,(H,16,18)/b9-7-,10-8-,12-11-.
What are the key properties of methyl (2Z,4Z)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(Z)-prop-1-enyl]hexa-2,4-dienoate?
methyl (2Z,4Z)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(Z)-prop-1-enyl]hexa-2,4-dienoate has a molecular weight of 281.35 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z,4Z)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(Z)-prop-1-enyl]hexa-2,4-dienoate is sourced from PubChem (CID 143039873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).