azane;methyl 2-propan-2-ylidenepentanoate

C9H19NO2 — CID 174405729

IUPACazane;methyl 2-propan-2-ylidenepentanoate
SMILESCCCC(C(=O)OC)=C(C)C.N
InChIInChI=1S/C9H16O2.H3N/c1-5-6-8(7(2)3)9(10)11-4;/h5-6H2,1-4H3;1H3
InChIKeyHAOOYUBLGDEEBL-UHFFFAOYSA-N
MW173.26 g/mol
LogP2.46
Rot. Bonds3

About azane;methyl 2-propan-2-ylidenepentanoate

azane;methyl 2-propan-2-ylidenepentanoate (PubChem CID 174405729) has the molecular formula C9H19NO2 and a molecular weight of 173.26 g/mol. Its IUPAC name is azane;methyl 2-propan-2-ylidenepentanoate.

Molecular Properties

Compound Nameazane;methyl 2-propan-2-ylidenepentanoate
PubChem CID174405729
Molecular FormulaC9H19NO2
Molecular Weight173.26 g/mol
Exact Mass173.14
IUPAC Nameazane;methyl 2-propan-2-ylidenepentanoate
SMILESCCCC(C(=O)OC)=C(C)C.N
InChIInChI=1S/C9H16O2.H3N/c1-5-6-8(7(2)3)9(10)11-4;/h5-6H2,1-4H3;1H3
InChIKeyHAOOYUBLGDEEBL-UHFFFAOYSA-N
XLogP2.46
TPSA61.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.26
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 azane;methyl 2-propan-2-ylidenepentanoate?
The IUPAC name of azane;methyl 2-propan-2-ylidenepentanoate (CID 174405729) is azane;methyl 2-propan-2-ylidenepentanoate.
What is the SMILES notation for azane;methyl 2-propan-2-ylidenepentanoate?
The canonical SMILES for azane;methyl 2-propan-2-ylidenepentanoate is CCCC(C(=O)OC)=C(C)C.N.
What is the InChIKey of azane;methyl 2-propan-2-ylidenepentanoate?
The InChIKey is HAOOYUBLGDEEBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2.H3N/c1-5-6-8(7(2)3)9(10)11-4;/h5-6H2,1-4H3;1H3.
What are the key properties of azane;methyl 2-propan-2-ylidenepentanoate?
azane;methyl 2-propan-2-ylidenepentanoate has a molecular weight of 173.26 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azane;methyl 2-propan-2-ylidenepentanoate is sourced from PubChem (CID 174405729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).