diethyl (E,4Z)-4-(azepan-2-ylidene)pent-2-enedioate

C15H23NO4 — CID 15420990

IUPACdiethyl (E,4Z)-4-(azepan-2-ylidene)pent-2-enedioate
SMILESCCOC(=O)/C=C/C(C(=O)OCC)=C1\CCCCCN1
InChIInChI=1S/C15H23NO4/c1-3-19-14(17)10-9-12(15(18)20-4-2)13-8-6-5-7-11-16-13/h9-10,16H,3-8,11H2,1-2H3/b10-9+,13-12-
InChIKeyPHMXSBJFEOOXKK-FWIFIWDMSA-N
MW281.35 g/mol
LogP2.09
Rot. Bonds5

About diethyl (E,4Z)-4-(azepan-2-ylidene)pent-2-enedioate

diethyl (E,4Z)-4-(azepan-2-ylidene)pent-2-enedioate (PubChem CID 15420990) has the molecular formula C15H23NO4 and a molecular weight of 281.35 g/mol. Its IUPAC name is diethyl (E,4Z)-4-(azepan-2-ylidene)pent-2-enedioate.

Molecular Properties

Compound Namediethyl (E,4Z)-4-(azepan-2-ylidene)pent-2-enedioate
PubChem CID15420990
Molecular FormulaC15H23NO4
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Namediethyl (E,4Z)-4-(azepan-2-ylidene)pent-2-enedioate
SMILESCCOC(=O)/C=C/C(C(=O)OCC)=C1\CCCCCN1
InChIInChI=1S/C15H23NO4/c1-3-19-14(17)10-9-12(15(18)20-4-2)13-8-6-5-7-11-16-13/h9-10,16H,3-8,11H2,1-2H3/b10-9+,13-12-
InChIKeyPHMXSBJFEOOXKK-FWIFIWDMSA-N
XLogP2.09
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of diethyl (E,4Z)-4-(azepan-2-ylidene)pent-2-enedioate?
The IUPAC name of diethyl (E,4Z)-4-(azepan-2-ylidene)pent-2-enedioate (CID 15420990) is diethyl (E,4Z)-4-(azepan-2-ylidene)pent-2-enedioate.
What is the SMILES notation for diethyl (E,4Z)-4-(azepan-2-ylidene)pent-2-enedioate?
The canonical SMILES for diethyl (E,4Z)-4-(azepan-2-ylidene)pent-2-enedioate is CCOC(=O)/C=C/C(C(=O)OCC)=C1\CCCCCN1.
What is the InChIKey of diethyl (E,4Z)-4-(azepan-2-ylidene)pent-2-enedioate?
The InChIKey is PHMXSBJFEOOXKK-FWIFIWDMSA-N. The full InChI is InChI=1S/C15H23NO4/c1-3-19-14(17)10-9-12(15(18)20-4-2)13-8-6-5-7-11-16-13/h9-10,16H,3-8,11H2,1-2H3/b10-9+,13-12-.
What are the key properties of diethyl (E,4Z)-4-(azepan-2-ylidene)pent-2-enedioate?
diethyl (E,4Z)-4-(azepan-2-ylidene)pent-2-enedioate has a molecular weight of 281.35 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (E,4Z)-4-(azepan-2-ylidene)pent-2-enedioate is sourced from PubChem (CID 15420990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).