ethyl 5-methyl-2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

C15H27NO4 — CID 11098110

IUPACethyl 5-methyl-2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
SMILESC=C(CC(NC(=O)OC(C)(C)C)C(C)C)C(=O)OCC
InChIInChI=1S/C15H27NO4/c1-8-19-13(17)11(4)9-12(10(2)3)16-14(18)20-15(5,6)7/h10,12H,4,8-9H2,1-3,5-7H3,(H,16,18)
InChIKeyDRLGFZUMHQXBNX-UHFFFAOYSA-N
MW285.38 g/mol
LogP3.05
Rot. Bonds6

About ethyl 5-methyl-2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

ethyl 5-methyl-2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (PubChem CID 11098110) has the molecular formula C15H27NO4 and a molecular weight of 285.38 g/mol. Its IUPAC name is ethyl 5-methyl-2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.

Molecular Properties

Compound Nameethyl 5-methyl-2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
PubChem CID11098110
Molecular FormulaC15H27NO4
Molecular Weight285.38 g/mol
Exact Mass285.19
IUPAC Nameethyl 5-methyl-2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
SMILESC=C(CC(NC(=O)OC(C)(C)C)C(C)C)C(=O)OCC
InChIInChI=1S/C15H27NO4/c1-8-19-13(17)11(4)9-12(10(2)3)16-14(18)20-15(5,6)7/h10,12H,4,8-9H2,1-3,5-7H3,(H,16,18)
InChIKeyDRLGFZUMHQXBNX-UHFFFAOYSA-N
XLogP3.05
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.38
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The IUPAC name of ethyl 5-methyl-2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (CID 11098110) is ethyl 5-methyl-2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.
What is the SMILES notation for ethyl 5-methyl-2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The canonical SMILES for ethyl 5-methyl-2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is C=C(CC(NC(=O)OC(C)(C)C)C(C)C)C(=O)OCC.
What is the InChIKey of ethyl 5-methyl-2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The InChIKey is DRLGFZUMHQXBNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO4/c1-8-19-13(17)11(4)9-12(10(2)3)16-14(18)20-15(5,6)7/h10,12H,4,8-9H2,1-3,5-7H3,(H,16,18).
What are the key properties of ethyl 5-methyl-2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
ethyl 5-methyl-2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate has a molecular weight of 285.38 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is sourced from PubChem (CID 11098110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).