butane;ethyl (E)-4-imino-2-methylpent-2-enoate

C12H23NO2 — CID 145436304

IUPACbutane;ethyl (E)-4-imino-2-methylpent-2-enoate
SMILESCCCC.[H]/N=C(C)/C=C(\C)C(=O)OCC
InChIInChI=1S/C8H13NO2.C4H10/c1-4-11-8(10)6(2)5-7(3)9;1-3-4-2/h5,9H,4H2,1-3H3;3-4H2,1-2H3/b6-5+,9-7+;
InChIKeyBWHANRPRGYTVES-KUPZVCGESA-N
MW213.32 g/mol
LogP3.34
Rot. Bonds4

About butane;ethyl (E)-4-imino-2-methylpent-2-enoate

butane;ethyl (E)-4-imino-2-methylpent-2-enoate (PubChem CID 145436304) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is butane;ethyl (E)-4-imino-2-methylpent-2-enoate.

Molecular Properties

Compound Namebutane;ethyl (E)-4-imino-2-methylpent-2-enoate
PubChem CID145436304
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Namebutane;ethyl (E)-4-imino-2-methylpent-2-enoate
SMILESCCCC.[H]/N=C(C)/C=C(\C)C(=O)OCC
InChIInChI=1S/C8H13NO2.C4H10/c1-4-11-8(10)6(2)5-7(3)9;1-3-4-2/h5,9H,4H2,1-3H3;3-4H2,1-2H3/b6-5+,9-7+;
InChIKeyBWHANRPRGYTVES-KUPZVCGESA-N
XLogP3.34
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butane;ethyl (E)-4-imino-2-methylpent-2-enoate?
The IUPAC name of butane;ethyl (E)-4-imino-2-methylpent-2-enoate (CID 145436304) is butane;ethyl (E)-4-imino-2-methylpent-2-enoate.
What is the SMILES notation for butane;ethyl (E)-4-imino-2-methylpent-2-enoate?
The canonical SMILES for butane;ethyl (E)-4-imino-2-methylpent-2-enoate is CCCC.[H]/N=C(C)/C=C(\C)C(=O)OCC.
What is the InChIKey of butane;ethyl (E)-4-imino-2-methylpent-2-enoate?
The InChIKey is BWHANRPRGYTVES-KUPZVCGESA-N. The full InChI is InChI=1S/C8H13NO2.C4H10/c1-4-11-8(10)6(2)5-7(3)9;1-3-4-2/h5,9H,4H2,1-3H3;3-4H2,1-2H3/b6-5+,9-7+;.
What are the key properties of butane;ethyl (E)-4-imino-2-methylpent-2-enoate?
butane;ethyl (E)-4-imino-2-methylpent-2-enoate has a molecular weight of 213.32 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butane;ethyl (E)-4-imino-2-methylpent-2-enoate is sourced from PubChem (CID 145436304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).