methanimidoyl 2-propan-2-ylbut-3-enoate

C8H13NO2 — CID 163575010

IUPACmethanimidoyl 2-propan-2-ylbut-3-enoate
SMILES[H]/N=C/OC(=O)C(C=C)C(C)C
InChIInChI=1S/C8H13NO2/c1-4-7(6(2)3)8(10)11-5-9/h4-7,9H,1H2,2-3H3/b9-5+
InChIKeyGCRZMDVJZZVHDU-WEVVVXLNSA-N
MW155.20 g/mol
LogP1.59
Rot. Bonds4

About methanimidoyl 2-propan-2-ylbut-3-enoate

methanimidoyl 2-propan-2-ylbut-3-enoate (PubChem CID 163575010) has the molecular formula C8H13NO2 and a molecular weight of 155.20 g/mol. Its IUPAC name is methanimidoyl 2-propan-2-ylbut-3-enoate.

Molecular Properties

Compound Namemethanimidoyl 2-propan-2-ylbut-3-enoate
PubChem CID163575010
Molecular FormulaC8H13NO2
Molecular Weight155.20 g/mol
Exact Mass155.09
IUPAC Namemethanimidoyl 2-propan-2-ylbut-3-enoate
SMILES[H]/N=C/OC(=O)C(C=C)C(C)C
InChIInChI=1S/C8H13NO2/c1-4-7(6(2)3)8(10)11-5-9/h4-7,9H,1H2,2-3H3/b9-5+
InChIKeyGCRZMDVJZZVHDU-WEVVVXLNSA-N
XLogP1.59
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methanimidoyl 2-propan-2-ylbut-3-enoate?
The IUPAC name of methanimidoyl 2-propan-2-ylbut-3-enoate (CID 163575010) is methanimidoyl 2-propan-2-ylbut-3-enoate.
What is the SMILES notation for methanimidoyl 2-propan-2-ylbut-3-enoate?
The canonical SMILES for methanimidoyl 2-propan-2-ylbut-3-enoate is [H]/N=C/OC(=O)C(C=C)C(C)C.
What is the InChIKey of methanimidoyl 2-propan-2-ylbut-3-enoate?
The InChIKey is GCRZMDVJZZVHDU-WEVVVXLNSA-N. The full InChI is InChI=1S/C8H13NO2/c1-4-7(6(2)3)8(10)11-5-9/h4-7,9H,1H2,2-3H3/b9-5+.
What are the key properties of methanimidoyl 2-propan-2-ylbut-3-enoate?
methanimidoyl 2-propan-2-ylbut-3-enoate has a molecular weight of 155.20 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methanimidoyl 2-propan-2-ylbut-3-enoate is sourced from PubChem (CID 163575010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).