4-O-(2-adamantylideneamino) 1-O-ethyl butanedioate

C16H23NO4 — CID 3280443

IUPAC4-O-(2-adamantylideneamino) 1-O-ethyl butanedioate
SMILESCCOC(=O)CCC(=O)ON=C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C16H23NO4/c1-2-20-14(18)3-4-15(19)21-17-16-12-6-10-5-11(8-12)9-13(16)7-10/h10-13H,2-9H2,1H3/b17-16-
InChIKeyYLUKNUIWLNKUQB-MSUUIHNZSA-N
MW293.36 g/mol
LogP2.68
Rot. Bonds5

About 4-O-(2-adamantylideneamino) 1-O-ethyl butanedioate

4-O-(2-adamantylideneamino) 1-O-ethyl butanedioate (PubChem CID 3280443) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is 4-O-(2-adamantylideneamino) 1-O-ethyl butanedioate.

Molecular Properties

Compound Name4-O-(2-adamantylideneamino) 1-O-ethyl butanedioate
PubChem CID3280443
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name4-O-(2-adamantylideneamino) 1-O-ethyl butanedioate
SMILESCCOC(=O)CCC(=O)ON=C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C16H23NO4/c1-2-20-14(18)3-4-15(19)21-17-16-12-6-10-5-11(8-12)9-13(16)7-10/h10-13H,2-9H2,1H3/b17-16-
InChIKeyYLUKNUIWLNKUQB-MSUUIHNZSA-N
XLogP2.68
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-O-(2-adamantylideneamino) 1-O-ethyl butanedioate?
The IUPAC name of 4-O-(2-adamantylideneamino) 1-O-ethyl butanedioate (CID 3280443) is 4-O-(2-adamantylideneamino) 1-O-ethyl butanedioate.
What is the SMILES notation for 4-O-(2-adamantylideneamino) 1-O-ethyl butanedioate?
The canonical SMILES for 4-O-(2-adamantylideneamino) 1-O-ethyl butanedioate is CCOC(=O)CCC(=O)ON=C1C2CC3CC(C2)CC1C3.
What is the InChIKey of 4-O-(2-adamantylideneamino) 1-O-ethyl butanedioate?
The InChIKey is YLUKNUIWLNKUQB-MSUUIHNZSA-N. The full InChI is InChI=1S/C16H23NO4/c1-2-20-14(18)3-4-15(19)21-17-16-12-6-10-5-11(8-12)9-13(16)7-10/h10-13H,2-9H2,1H3/b17-16-.
What are the key properties of 4-O-(2-adamantylideneamino) 1-O-ethyl butanedioate?
4-O-(2-adamantylideneamino) 1-O-ethyl butanedioate has a molecular weight of 293.36 g/mol, XLogP of 2.68, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(2-adamantylideneamino) 1-O-ethyl butanedioate is sourced from PubChem (CID 3280443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).