pent-4-enyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

C12H21NO4 — CID 57341165

IUPACpent-4-enyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
SMILESC=CCCCOC(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO4/c1-5-6-7-8-16-10(14)9-13-11(15)17-12(2,3)4/h5H,1,6-9H2,2-4H3,(H,13,15)
InChIKeyFAMWXTURFKINAG-UHFFFAOYSA-N
MW243.30 g/mol
LogP2.02
Rot. Bonds6

About pent-4-enyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

pent-4-enyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (PubChem CID 57341165) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is pent-4-enyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.

Molecular Properties

Compound Namepent-4-enyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
PubChem CID57341165
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Namepent-4-enyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
SMILESC=CCCCOC(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO4/c1-5-6-7-8-16-10(14)9-13-11(15)17-12(2,3)4/h5H,1,6-9H2,2-4H3,(H,13,15)
InChIKeyFAMWXTURFKINAG-UHFFFAOYSA-N
XLogP2.02
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of pent-4-enyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The IUPAC name of pent-4-enyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (CID 57341165) is pent-4-enyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.
What is the SMILES notation for pent-4-enyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The canonical SMILES for pent-4-enyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is C=CCCCOC(=O)CNC(=O)OC(C)(C)C.
What is the InChIKey of pent-4-enyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The InChIKey is FAMWXTURFKINAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4/c1-5-6-7-8-16-10(14)9-13-11(15)17-12(2,3)4/h5H,1,6-9H2,2-4H3,(H,13,15).
What are the key properties of pent-4-enyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
pent-4-enyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate has a molecular weight of 243.30 g/mol, XLogP of 2.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pent-4-enyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is sourced from PubChem (CID 57341165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).