ethyl (2Z)-2-(5-methylazepan-2-ylidene)acetate

C11H19NO2 — CID 11159920

IUPACethyl (2Z)-2-(5-methylazepan-2-ylidene)acetate
SMILESCCOC(=O)/C=C1/CCC(C)CCN1
InChIInChI=1S/C11H19NO2/c1-3-14-11(13)8-10-5-4-9(2)6-7-12-10/h8-9,12H,3-7H2,1-2H3/b10-8-
InChIKeyUKECLDZZKWMBMN-NTMALXAHSA-N
MW197.28 g/mol
LogP1.84
Rot. Bonds2

About ethyl (2Z)-2-(5-methylazepan-2-ylidene)acetate

ethyl (2Z)-2-(5-methylazepan-2-ylidene)acetate (PubChem CID 11159920) has the molecular formula C11H19NO2 and a molecular weight of 197.28 g/mol. Its IUPAC name is ethyl (2Z)-2-(5-methylazepan-2-ylidene)acetate.

Molecular Properties

Compound Nameethyl (2Z)-2-(5-methylazepan-2-ylidene)acetate
PubChem CID11159920
Molecular FormulaC11H19NO2
Molecular Weight197.28 g/mol
Exact Mass197.14
IUPAC Nameethyl (2Z)-2-(5-methylazepan-2-ylidene)acetate
SMILESCCOC(=O)/C=C1/CCC(C)CCN1
InChIInChI=1S/C11H19NO2/c1-3-14-11(13)8-10-5-4-9(2)6-7-12-10/h8-9,12H,3-7H2,1-2H3/b10-8-
InChIKeyUKECLDZZKWMBMN-NTMALXAHSA-N
XLogP1.84
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 51.84
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 ethyl (2Z)-2-(5-methylazepan-2-ylidene)acetate?
The IUPAC name of ethyl (2Z)-2-(5-methylazepan-2-ylidene)acetate (CID 11159920) is ethyl (2Z)-2-(5-methylazepan-2-ylidene)acetate.
What is the SMILES notation for ethyl (2Z)-2-(5-methylazepan-2-ylidene)acetate?
The canonical SMILES for ethyl (2Z)-2-(5-methylazepan-2-ylidene)acetate is CCOC(=O)/C=C1/CCC(C)CCN1.
What is the InChIKey of ethyl (2Z)-2-(5-methylazepan-2-ylidene)acetate?
The InChIKey is UKECLDZZKWMBMN-NTMALXAHSA-N. The full InChI is InChI=1S/C11H19NO2/c1-3-14-11(13)8-10-5-4-9(2)6-7-12-10/h8-9,12H,3-7H2,1-2H3/b10-8-.
What are the key properties of ethyl (2Z)-2-(5-methylazepan-2-ylidene)acetate?
ethyl (2Z)-2-(5-methylazepan-2-ylidene)acetate has a molecular weight of 197.28 g/mol, XLogP of 1.84, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-(5-methylazepan-2-ylidene)acetate is sourced from PubChem (CID 11159920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).