methyl (Z)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]non-2-en-4-ynoate

C16H25NO4 — CID 134839861

IUPACmethyl (Z)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]non-2-en-4-ynoate
SMILESCCCCC#C/C(=C/C(=O)OC)CNC(=O)OC(C)(C)C
InChIInChI=1S/C16H25NO4/c1-6-7-8-9-10-13(11-14(18)20-5)12-17-15(19)21-16(2,3)4/h11H,6-8,12H2,1-5H3,(H,17,19)/b13-11-
InChIKeyZQPGCMFNXRPRTN-QBFSEMIESA-N
MW295.38 g/mol
LogP2.80
Rot. Bonds5

About methyl (Z)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]non-2-en-4-ynoate

methyl (Z)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]non-2-en-4-ynoate (PubChem CID 134839861) has the molecular formula C16H25NO4 and a molecular weight of 295.38 g/mol. Its IUPAC name is methyl (Z)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]non-2-en-4-ynoate.

Molecular Properties

Compound Namemethyl (Z)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]non-2-en-4-ynoate
PubChem CID134839861
Molecular FormulaC16H25NO4
Molecular Weight295.38 g/mol
Exact Mass295.18
IUPAC Namemethyl (Z)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]non-2-en-4-ynoate
SMILESCCCCC#C/C(=C/C(=O)OC)CNC(=O)OC(C)(C)C
InChIInChI=1S/C16H25NO4/c1-6-7-8-9-10-13(11-14(18)20-5)12-17-15(19)21-16(2,3)4/h11H,6-8,12H2,1-5H3,(H,17,19)/b13-11-
InChIKeyZQPGCMFNXRPRTN-QBFSEMIESA-N
XLogP2.80
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 52.80
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]non-2-en-4-ynoate?
The IUPAC name of methyl (Z)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]non-2-en-4-ynoate (CID 134839861) is methyl (Z)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]non-2-en-4-ynoate.
What is the SMILES notation for methyl (Z)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]non-2-en-4-ynoate?
The canonical SMILES for methyl (Z)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]non-2-en-4-ynoate is CCCCC#C/C(=C/C(=O)OC)CNC(=O)OC(C)(C)C.
What is the InChIKey of methyl (Z)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]non-2-en-4-ynoate?
The InChIKey is ZQPGCMFNXRPRTN-QBFSEMIESA-N. The full InChI is InChI=1S/C16H25NO4/c1-6-7-8-9-10-13(11-14(18)20-5)12-17-15(19)21-16(2,3)4/h11H,6-8,12H2,1-5H3,(H,17,19)/b13-11-.
What are the key properties of methyl (Z)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]non-2-en-4-ynoate?
methyl (Z)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]non-2-en-4-ynoate has a molecular weight of 295.38 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]non-2-en-4-ynoate is sourced from PubChem (CID 134839861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).