ethyl (2E)-2-(azepan-4-ylidene)acetate

C10H17NO2 — CID 83846859

IUPACethyl (2E)-2-(azepan-4-ylidene)acetate
SMILESCCOC(=O)/C=C1\CCCNCC1
InChIInChI=1S/C10H17NO2/c1-2-13-10(12)8-9-4-3-6-11-7-5-9/h8,11H,2-7H2,1H3/b9-8+
InChIKeyMDKGSQFMGMIWSD-CMDGGOBGSA-N
MW183.25 g/mol
LogP1.25
Rot. Bonds2

About ethyl (2E)-2-(azepan-4-ylidene)acetate

ethyl (2E)-2-(azepan-4-ylidene)acetate (PubChem CID 83846859) has the molecular formula C10H17NO2 and a molecular weight of 183.25 g/mol. Its IUPAC name is ethyl (2E)-2-(azepan-4-ylidene)acetate.

Molecular Properties

Compound Nameethyl (2E)-2-(azepan-4-ylidene)acetate
PubChem CID83846859
Molecular FormulaC10H17NO2
Molecular Weight183.25 g/mol
Exact Mass183.13
IUPAC Nameethyl (2E)-2-(azepan-4-ylidene)acetate
SMILESCCOC(=O)/C=C1\CCCNCC1
InChIInChI=1S/C10H17NO2/c1-2-13-10(12)8-9-4-3-6-11-7-5-9/h8,11H,2-7H2,1H3/b9-8+
InChIKeyMDKGSQFMGMIWSD-CMDGGOBGSA-N
XLogP1.25
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 51.25
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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Related Compounds

Ethyl 2-azepan-2-ylidenacetate
CID 5712440
(Z)-methyl 2-(azepan-2-ylidene)acetate
CID 12377939
Ethyl 2-(hexahydro-2H-azepin-2-ylidene)acetate
CID 2797273
methyl 2-[(4E)-5,5-difluoroazepan-4-ylidene]acetate
CID 165920231
ethyl (2Z)-2-azepanylideneethanoate
CID 5915647
Ethyl 2-(piperidin-4-ylidene)acetate
CID 18695502
Ethyl 2-(3-piperidinylidene)acetate
CID 53410329
Ethyl 2-(3-piperidinylidene)acetate hydrochloride
CID 66570678
methyl (2Z)-azepan-2-ylideneacetate
CID 67871222
Methyl 2-(azepan-2-ylidene)acetate
CID 67871225
Allyl 3-tetrahydropyrrolyl-2-butenoate
CID 69629910
Ethyl 3-tetrahydropyrrolyl-2-butenoate
CID 69630519

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-(azepan-4-ylidene)acetate?
The IUPAC name of ethyl (2E)-2-(azepan-4-ylidene)acetate (CID 83846859) is ethyl (2E)-2-(azepan-4-ylidene)acetate.
What is the SMILES notation for ethyl (2E)-2-(azepan-4-ylidene)acetate?
The canonical SMILES for ethyl (2E)-2-(azepan-4-ylidene)acetate is CCOC(=O)/C=C1\CCCNCC1.
What is the InChIKey of ethyl (2E)-2-(azepan-4-ylidene)acetate?
The InChIKey is MDKGSQFMGMIWSD-CMDGGOBGSA-N. The full InChI is InChI=1S/C10H17NO2/c1-2-13-10(12)8-9-4-3-6-11-7-5-9/h8,11H,2-7H2,1H3/b9-8+.
What are the key properties of ethyl (2E)-2-(azepan-4-ylidene)acetate?
ethyl (2E)-2-(azepan-4-ylidene)acetate has a molecular weight of 183.25 g/mol, XLogP of 1.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-(azepan-4-ylidene)acetate is sourced from PubChem (CID 83846859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).