ethyl 7-(diethylamino)-4-formamido-2,2-dimethyl-7-oxoheptanoate

C16H30N2O4 — CID 164685010

IUPACethyl 7-(diethylamino)-4-formamido-2,2-dimethyl-7-oxoheptanoate
SMILESCCOC(=O)C(C)(C)CC(CCC(=O)N(CC)CC)NC=O
InChIInChI=1S/C16H30N2O4/c1-6-18(7-2)14(20)10-9-13(17-12-19)11-16(4,5)15(21)22-8-3/h12-13H,6-11H2,1-5H3,(H,17,19)
InChIKeyWYABTYKVLMKUDQ-UHFFFAOYSA-N
MW314.43 g/mol
LogP1.73
Rot. Bonds11

About ethyl 7-(diethylamino)-4-formamido-2,2-dimethyl-7-oxoheptanoate

ethyl 7-(diethylamino)-4-formamido-2,2-dimethyl-7-oxoheptanoate (PubChem CID 164685010) has the molecular formula C16H30N2O4 and a molecular weight of 314.43 g/mol. Its IUPAC name is ethyl 7-(diethylamino)-4-formamido-2,2-dimethyl-7-oxoheptanoate.

Molecular Properties

Compound Nameethyl 7-(diethylamino)-4-formamido-2,2-dimethyl-7-oxoheptanoate
PubChem CID164685010
Molecular FormulaC16H30N2O4
Molecular Weight314.43 g/mol
Exact Mass314.22
IUPAC Nameethyl 7-(diethylamino)-4-formamido-2,2-dimethyl-7-oxoheptanoate
SMILESCCOC(=O)C(C)(C)CC(CCC(=O)N(CC)CC)NC=O
InChIInChI=1S/C16H30N2O4/c1-6-18(7-2)14(20)10-9-13(17-12-19)11-16(4,5)15(21)22-8-3/h12-13H,6-11H2,1-5H3,(H,17,19)
InChIKeyWYABTYKVLMKUDQ-UHFFFAOYSA-N
XLogP1.73
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-(diethylamino)-4-formamido-2,2-dimethyl-7-oxoheptanoate?
The IUPAC name of ethyl 7-(diethylamino)-4-formamido-2,2-dimethyl-7-oxoheptanoate (CID 164685010) is ethyl 7-(diethylamino)-4-formamido-2,2-dimethyl-7-oxoheptanoate.
What is the SMILES notation for ethyl 7-(diethylamino)-4-formamido-2,2-dimethyl-7-oxoheptanoate?
The canonical SMILES for ethyl 7-(diethylamino)-4-formamido-2,2-dimethyl-7-oxoheptanoate is CCOC(=O)C(C)(C)CC(CCC(=O)N(CC)CC)NC=O.
What is the InChIKey of ethyl 7-(diethylamino)-4-formamido-2,2-dimethyl-7-oxoheptanoate?
The InChIKey is WYABTYKVLMKUDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O4/c1-6-18(7-2)14(20)10-9-13(17-12-19)11-16(4,5)15(21)22-8-3/h12-13H,6-11H2,1-5H3,(H,17,19).
What are the key properties of ethyl 7-(diethylamino)-4-formamido-2,2-dimethyl-7-oxoheptanoate?
ethyl 7-(diethylamino)-4-formamido-2,2-dimethyl-7-oxoheptanoate has a molecular weight of 314.43 g/mol, XLogP of 1.73, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(diethylamino)-4-formamido-2,2-dimethyl-7-oxoheptanoate is sourced from PubChem (CID 164685010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).