methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]hepta-5,6-dienoate

C13H21NO4 — CID 13264538

IUPACmethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]hepta-5,6-dienoate
SMILESC=C=CC(CCC(=O)OC)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H21NO4/c1-6-7-10(8-9-11(15)17-5)14-12(16)18-13(2,3)4/h7,10H,1,8-9H2,2-5H3,(H,14,16)
InChIKeyPADVEDDXSKZFRP-UHFFFAOYSA-N
MW255.31 g/mol
LogP2.17
Rot. Bonds5

About methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]hepta-5,6-dienoate

methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]hepta-5,6-dienoate (PubChem CID 13264538) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]hepta-5,6-dienoate.

Molecular Properties

Compound Namemethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]hepta-5,6-dienoate
PubChem CID13264538
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Namemethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]hepta-5,6-dienoate
SMILESC=C=CC(CCC(=O)OC)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H21NO4/c1-6-7-10(8-9-11(15)17-5)14-12(16)18-13(2,3)4/h7,10H,1,8-9H2,2-5H3,(H,14,16)
InChIKeyPADVEDDXSKZFRP-UHFFFAOYSA-N
XLogP2.17
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]hepta-5,6-dienoate?
The IUPAC name of methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]hepta-5,6-dienoate (CID 13264538) is methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]hepta-5,6-dienoate.
What is the SMILES notation for methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]hepta-5,6-dienoate?
The canonical SMILES for methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]hepta-5,6-dienoate is C=C=CC(CCC(=O)OC)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]hepta-5,6-dienoate?
The InChIKey is PADVEDDXSKZFRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4/c1-6-7-10(8-9-11(15)17-5)14-12(16)18-13(2,3)4/h7,10H,1,8-9H2,2-5H3,(H,14,16).
What are the key properties of methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]hepta-5,6-dienoate?
methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]hepta-5,6-dienoate has a molecular weight of 255.31 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]hepta-5,6-dienoate is sourced from PubChem (CID 13264538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).