ethyl 3,3-dimethyl-2-[3-(2-methylpropoxy)propylcarbamoyl]butanoate

C16H31NO4 — CID 104916736

IUPACethyl 3,3-dimethyl-2-[3-(2-methylpropoxy)propylcarbamoyl]butanoate
SMILESCCOC(=O)C(C(=O)NCCCOCC(C)C)C(C)(C)C
InChIInChI=1S/C16H31NO4/c1-7-21-15(19)13(16(4,5)6)14(18)17-9-8-10-20-11-12(2)3/h12-13H,7-11H2,1-6H3,(H,17,18)
InChIKeySZWJKWJMJODLDJ-UHFFFAOYSA-N
MW301.43 g/mol
LogP2.39
Rot. Bonds9

About ethyl 3,3-dimethyl-2-[3-(2-methylpropoxy)propylcarbamoyl]butanoate

ethyl 3,3-dimethyl-2-[3-(2-methylpropoxy)propylcarbamoyl]butanoate (PubChem CID 104916736) has the molecular formula C16H31NO4 and a molecular weight of 301.43 g/mol. Its IUPAC name is ethyl 3,3-dimethyl-2-[3-(2-methylpropoxy)propylcarbamoyl]butanoate.

Molecular Properties

Compound Nameethyl 3,3-dimethyl-2-[3-(2-methylpropoxy)propylcarbamoyl]butanoate
PubChem CID104916736
Molecular FormulaC16H31NO4
Molecular Weight301.43 g/mol
Exact Mass301.23
IUPAC Nameethyl 3,3-dimethyl-2-[3-(2-methylpropoxy)propylcarbamoyl]butanoate
SMILESCCOC(=O)C(C(=O)NCCCOCC(C)C)C(C)(C)C
InChIInChI=1S/C16H31NO4/c1-7-21-15(19)13(16(4,5)6)14(18)17-9-8-10-20-11-12(2)3/h12-13H,7-11H2,1-6H3,(H,17,18)
InChIKeySZWJKWJMJODLDJ-UHFFFAOYSA-N
XLogP2.39
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3,3-dimethyl-2-[3-(2-methylpropoxy)propylcarbamoyl]butanoate?
The IUPAC name of ethyl 3,3-dimethyl-2-[3-(2-methylpropoxy)propylcarbamoyl]butanoate (CID 104916736) is ethyl 3,3-dimethyl-2-[3-(2-methylpropoxy)propylcarbamoyl]butanoate.
What is the SMILES notation for ethyl 3,3-dimethyl-2-[3-(2-methylpropoxy)propylcarbamoyl]butanoate?
The canonical SMILES for ethyl 3,3-dimethyl-2-[3-(2-methylpropoxy)propylcarbamoyl]butanoate is CCOC(=O)C(C(=O)NCCCOCC(C)C)C(C)(C)C.
What is the InChIKey of ethyl 3,3-dimethyl-2-[3-(2-methylpropoxy)propylcarbamoyl]butanoate?
The InChIKey is SZWJKWJMJODLDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO4/c1-7-21-15(19)13(16(4,5)6)14(18)17-9-8-10-20-11-12(2)3/h12-13H,7-11H2,1-6H3,(H,17,18).
What are the key properties of ethyl 3,3-dimethyl-2-[3-(2-methylpropoxy)propylcarbamoyl]butanoate?
ethyl 3,3-dimethyl-2-[3-(2-methylpropoxy)propylcarbamoyl]butanoate has a molecular weight of 301.43 g/mol, XLogP of 2.39, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3-dimethyl-2-[3-(2-methylpropoxy)propylcarbamoyl]butanoate is sourced from PubChem (CID 104916736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).