ethane;ethyl 2-(4-acetamidocyclohexylidene)acetate

C14H25NO3 — CID 142518944

IUPACethane;ethyl 2-(4-acetamidocyclohexylidene)acetate
SMILESCC.CCOC(=O)C=C1CCC(NC(C)=O)CC1
InChIInChI=1S/C12H19NO3.C2H6/c1-3-16-12(15)8-10-4-6-11(7-5-10)13-9(2)14;1-2/h8,11H,3-7H2,1-2H3,(H,13,14);1-2H3/b10-8-;
InChIKeyNJFYOGJEQYJUEN-DQMXGCRQSA-N
MW255.36 g/mol
LogP2.58
Rot. Bonds3

About ethane;ethyl 2-(4-acetamidocyclohexylidene)acetate

ethane;ethyl 2-(4-acetamidocyclohexylidene)acetate (PubChem CID 142518944) has the molecular formula C14H25NO3 and a molecular weight of 255.36 g/mol. Its IUPAC name is ethane;ethyl 2-(4-acetamidocyclohexylidene)acetate.

Molecular Properties

Compound Nameethane;ethyl 2-(4-acetamidocyclohexylidene)acetate
PubChem CID142518944
Molecular FormulaC14H25NO3
Molecular Weight255.36 g/mol
Exact Mass255.18
IUPAC Nameethane;ethyl 2-(4-acetamidocyclohexylidene)acetate
SMILESCC.CCOC(=O)C=C1CCC(NC(C)=O)CC1
InChIInChI=1S/C12H19NO3.C2H6/c1-3-16-12(15)8-10-4-6-11(7-5-10)13-9(2)14;1-2/h8,11H,3-7H2,1-2H3,(H,13,14);1-2H3/b10-8-;
InChIKeyNJFYOGJEQYJUEN-DQMXGCRQSA-N
XLogP2.58
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 52.58
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 ethane;ethyl 2-(4-acetamidocyclohexylidene)acetate?
The IUPAC name of ethane;ethyl 2-(4-acetamidocyclohexylidene)acetate (CID 142518944) is ethane;ethyl 2-(4-acetamidocyclohexylidene)acetate.
What is the SMILES notation for ethane;ethyl 2-(4-acetamidocyclohexylidene)acetate?
The canonical SMILES for ethane;ethyl 2-(4-acetamidocyclohexylidene)acetate is CC.CCOC(=O)C=C1CCC(NC(C)=O)CC1.
What is the InChIKey of ethane;ethyl 2-(4-acetamidocyclohexylidene)acetate?
The InChIKey is NJFYOGJEQYJUEN-DQMXGCRQSA-N. The full InChI is InChI=1S/C12H19NO3.C2H6/c1-3-16-12(15)8-10-4-6-11(7-5-10)13-9(2)14;1-2/h8,11H,3-7H2,1-2H3,(H,13,14);1-2H3/b10-8-;.
What are the key properties of ethane;ethyl 2-(4-acetamidocyclohexylidene)acetate?
ethane;ethyl 2-(4-acetamidocyclohexylidene)acetate has a molecular weight of 255.36 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 2-(4-acetamidocyclohexylidene)acetate is sourced from PubChem (CID 142518944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).