ethyl 7-acetamido-4,4-dimethyl-2-methylideneheptanoate

C14H25NO3 — CID 162414121

IUPACethyl 7-acetamido-4,4-dimethyl-2-methylideneheptanoate
SMILESC=C(CC(C)(C)CCCNC(C)=O)C(=O)OCC
InChIInChI=1S/C14H25NO3/c1-6-18-13(17)11(2)10-14(4,5)8-7-9-15-12(3)16/h2,6-10H2,1,3-5H3,(H,15,16)
InChIKeyUKXLBUGLDAQLKG-UHFFFAOYSA-N
MW255.36 g/mol
LogP2.44
Rot. Bonds8

About ethyl 7-acetamido-4,4-dimethyl-2-methylideneheptanoate

ethyl 7-acetamido-4,4-dimethyl-2-methylideneheptanoate (PubChem CID 162414121) has the molecular formula C14H25NO3 and a molecular weight of 255.36 g/mol. Its IUPAC name is ethyl 7-acetamido-4,4-dimethyl-2-methylideneheptanoate.

Molecular Properties

Compound Nameethyl 7-acetamido-4,4-dimethyl-2-methylideneheptanoate
PubChem CID162414121
Molecular FormulaC14H25NO3
Molecular Weight255.36 g/mol
Exact Mass255.18
IUPAC Nameethyl 7-acetamido-4,4-dimethyl-2-methylideneheptanoate
SMILESC=C(CC(C)(C)CCCNC(C)=O)C(=O)OCC
InChIInChI=1S/C14H25NO3/c1-6-18-13(17)11(2)10-14(4,5)8-7-9-15-12(3)16/h2,6-10H2,1,3-5H3,(H,15,16)
InChIKeyUKXLBUGLDAQLKG-UHFFFAOYSA-N
XLogP2.44
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-acetamido-4,4-dimethyl-2-methylideneheptanoate?
The IUPAC name of ethyl 7-acetamido-4,4-dimethyl-2-methylideneheptanoate (CID 162414121) is ethyl 7-acetamido-4,4-dimethyl-2-methylideneheptanoate.
What is the SMILES notation for ethyl 7-acetamido-4,4-dimethyl-2-methylideneheptanoate?
The canonical SMILES for ethyl 7-acetamido-4,4-dimethyl-2-methylideneheptanoate is C=C(CC(C)(C)CCCNC(C)=O)C(=O)OCC.
What is the InChIKey of ethyl 7-acetamido-4,4-dimethyl-2-methylideneheptanoate?
The InChIKey is UKXLBUGLDAQLKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO3/c1-6-18-13(17)11(2)10-14(4,5)8-7-9-15-12(3)16/h2,6-10H2,1,3-5H3,(H,15,16).
What are the key properties of ethyl 7-acetamido-4,4-dimethyl-2-methylideneheptanoate?
ethyl 7-acetamido-4,4-dimethyl-2-methylideneheptanoate has a molecular weight of 255.36 g/mol, XLogP of 2.44, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-acetamido-4,4-dimethyl-2-methylideneheptanoate is sourced from PubChem (CID 162414121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).