2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl 4-oxo-4-(propan-2-ylamino)butanoate

C17H33NO5 — CID 163759472

IUPAC2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl 4-oxo-4-(propan-2-ylamino)butanoate
SMILESCC(C)NC(=O)CCC(=O)OCCOCCOCCC(C)(C)C
InChIInChI=1S/C17H33NO5/c1-14(2)18-15(19)6-7-16(20)23-13-12-22-11-10-21-9-8-17(3,4)5/h14H,6-13H2,1-5H3,(H,18,19)
InChIKeyLWYNTDAPJQYISL-UHFFFAOYSA-N
MW331.45 g/mol
LogP2.30
Rot. Bonds12

About 2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl 4-oxo-4-(propan-2-ylamino)butanoate

2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl 4-oxo-4-(propan-2-ylamino)butanoate (PubChem CID 163759472) has the molecular formula C17H33NO5 and a molecular weight of 331.45 g/mol. Its IUPAC name is 2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl 4-oxo-4-(propan-2-ylamino)butanoate.

Molecular Properties

Compound Name2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl 4-oxo-4-(propan-2-ylamino)butanoate
PubChem CID163759472
Molecular FormulaC17H33NO5
Molecular Weight331.45 g/mol
Exact Mass331.24
IUPAC Name2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl 4-oxo-4-(propan-2-ylamino)butanoate
SMILESCC(C)NC(=O)CCC(=O)OCCOCCOCCC(C)(C)C
InChIInChI=1S/C17H33NO5/c1-14(2)18-15(19)6-7-16(20)23-13-12-22-11-10-21-9-8-17(3,4)5/h14H,6-13H2,1-5H3,(H,18,19)
InChIKeyLWYNTDAPJQYISL-UHFFFAOYSA-N
XLogP2.30
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.45
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl 4-oxo-4-(propan-2-ylamino)butanoate?
The IUPAC name of 2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl 4-oxo-4-(propan-2-ylamino)butanoate (CID 163759472) is 2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl 4-oxo-4-(propan-2-ylamino)butanoate.
What is the SMILES notation for 2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl 4-oxo-4-(propan-2-ylamino)butanoate?
The canonical SMILES for 2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl 4-oxo-4-(propan-2-ylamino)butanoate is CC(C)NC(=O)CCC(=O)OCCOCCOCCC(C)(C)C.
What is the InChIKey of 2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl 4-oxo-4-(propan-2-ylamino)butanoate?
The InChIKey is LWYNTDAPJQYISL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33NO5/c1-14(2)18-15(19)6-7-16(20)23-13-12-22-11-10-21-9-8-17(3,4)5/h14H,6-13H2,1-5H3,(H,18,19).
What are the key properties of 2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl 4-oxo-4-(propan-2-ylamino)butanoate?
2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl 4-oxo-4-(propan-2-ylamino)butanoate has a molecular weight of 331.45 g/mol, XLogP of 2.30, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl 4-oxo-4-(propan-2-ylamino)butanoate is sourced from PubChem (CID 163759472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).