ethyl 7-(2,2-dimethylpropanoylamino)-4,4-dimethyl-2-methylideneheptanoate

C17H31NO3 — CID 162408096

IUPACethyl 7-(2,2-dimethylpropanoylamino)-4,4-dimethyl-2-methylideneheptanoate
SMILESC=C(CC(C)(C)CCCNC(=O)C(C)(C)C)C(=O)OCC
InChIInChI=1S/C17H31NO3/c1-8-21-14(19)13(2)12-17(6,7)10-9-11-18-15(20)16(3,4)5/h2,8-12H2,1,3-7H3,(H,18,20)
InChIKeyGETPGYKIIXCJEA-UHFFFAOYSA-N
MW297.44 g/mol
LogP3.46
Rot. Bonds8

About ethyl 7-(2,2-dimethylpropanoylamino)-4,4-dimethyl-2-methylideneheptanoate

ethyl 7-(2,2-dimethylpropanoylamino)-4,4-dimethyl-2-methylideneheptanoate (PubChem CID 162408096) has the molecular formula C17H31NO3 and a molecular weight of 297.44 g/mol. Its IUPAC name is ethyl 7-(2,2-dimethylpropanoylamino)-4,4-dimethyl-2-methylideneheptanoate.

Molecular Properties

Compound Nameethyl 7-(2,2-dimethylpropanoylamino)-4,4-dimethyl-2-methylideneheptanoate
PubChem CID162408096
Molecular FormulaC17H31NO3
Molecular Weight297.44 g/mol
Exact Mass297.23
IUPAC Nameethyl 7-(2,2-dimethylpropanoylamino)-4,4-dimethyl-2-methylideneheptanoate
SMILESC=C(CC(C)(C)CCCNC(=O)C(C)(C)C)C(=O)OCC
InChIInChI=1S/C17H31NO3/c1-8-21-14(19)13(2)12-17(6,7)10-9-11-18-15(20)16(3,4)5/h2,8-12H2,1,3-7H3,(H,18,20)
InChIKeyGETPGYKIIXCJEA-UHFFFAOYSA-N
XLogP3.46
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 53.46
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-(2,2-dimethylpropanoylamino)-4,4-dimethyl-2-methylideneheptanoate?
The IUPAC name of ethyl 7-(2,2-dimethylpropanoylamino)-4,4-dimethyl-2-methylideneheptanoate (CID 162408096) is ethyl 7-(2,2-dimethylpropanoylamino)-4,4-dimethyl-2-methylideneheptanoate.
What is the SMILES notation for ethyl 7-(2,2-dimethylpropanoylamino)-4,4-dimethyl-2-methylideneheptanoate?
The canonical SMILES for ethyl 7-(2,2-dimethylpropanoylamino)-4,4-dimethyl-2-methylideneheptanoate is C=C(CC(C)(C)CCCNC(=O)C(C)(C)C)C(=O)OCC.
What is the InChIKey of ethyl 7-(2,2-dimethylpropanoylamino)-4,4-dimethyl-2-methylideneheptanoate?
The InChIKey is GETPGYKIIXCJEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO3/c1-8-21-14(19)13(2)12-17(6,7)10-9-11-18-15(20)16(3,4)5/h2,8-12H2,1,3-7H3,(H,18,20).
What are the key properties of ethyl 7-(2,2-dimethylpropanoylamino)-4,4-dimethyl-2-methylideneheptanoate?
ethyl 7-(2,2-dimethylpropanoylamino)-4,4-dimethyl-2-methylideneheptanoate has a molecular weight of 297.44 g/mol, XLogP of 3.46, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(2,2-dimethylpropanoylamino)-4,4-dimethyl-2-methylideneheptanoate is sourced from PubChem (CID 162408096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).