ethyl 2-methylidene-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

C14H25NO4 — CID 138968296

IUPACethyl 2-methylidene-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
SMILESC=C(CCCCNC(=O)OC(C)(C)C)C(=O)OCC
InChIInChI=1S/C14H25NO4/c1-6-18-12(16)11(2)9-7-8-10-15-13(17)19-14(3,4)5/h2,6-10H2,1,3-5H3,(H,15,17)
InChIKeyDHXFXTFNFSWHEI-UHFFFAOYSA-N
MW271.36 g/mol
LogP2.80
Rot. Bonds7

About ethyl 2-methylidene-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

ethyl 2-methylidene-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (PubChem CID 138968296) has the molecular formula C14H25NO4 and a molecular weight of 271.36 g/mol. Its IUPAC name is ethyl 2-methylidene-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.

Molecular Properties

Compound Nameethyl 2-methylidene-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
PubChem CID138968296
Molecular FormulaC14H25NO4
Molecular Weight271.36 g/mol
Exact Mass271.18
IUPAC Nameethyl 2-methylidene-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
SMILESC=C(CCCCNC(=O)OC(C)(C)C)C(=O)OCC
InChIInChI=1S/C14H25NO4/c1-6-18-12(16)11(2)9-7-8-10-15-13(17)19-14(3,4)5/h2,6-10H2,1,3-5H3,(H,15,17)
InChIKeyDHXFXTFNFSWHEI-UHFFFAOYSA-N
XLogP2.80
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methylidene-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The IUPAC name of ethyl 2-methylidene-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (CID 138968296) is ethyl 2-methylidene-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.
What is the SMILES notation for ethyl 2-methylidene-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The canonical SMILES for ethyl 2-methylidene-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is C=C(CCCCNC(=O)OC(C)(C)C)C(=O)OCC.
What is the InChIKey of ethyl 2-methylidene-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The InChIKey is DHXFXTFNFSWHEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO4/c1-6-18-12(16)11(2)9-7-8-10-15-13(17)19-14(3,4)5/h2,6-10H2,1,3-5H3,(H,15,17).
What are the key properties of ethyl 2-methylidene-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
ethyl 2-methylidene-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate has a molecular weight of 271.36 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methylidene-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is sourced from PubChem (CID 138968296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).