[3-ethyl-5-methyl-2-(5,5,7,7-tetramethyl-4-oxo-1,6-dioxaspiro[2.4]heptan-2-yl)phenyl]-methylazanide

C19H26NO3- — CID 163695489

IUPAC[3-ethyl-5-methyl-2-(5,5,7,7-tetramethyl-4-oxo-1,6-dioxaspiro[2.4]heptan-2-yl)phenyl]-methylazanide
SMILESCCc1cc(C)cc([N-]C)c1C1OC12C(=O)C(C)(C)OC2(C)C
InChIInChI=1S/C19H26NO3/c1-8-12-9-11(2)10-13(20-7)14(12)15-19(22-15)16(21)17(3,4)23-18(19,5)6/h9-10,15H,8H2,1-7H3/q-1
InChIKeyUGIDQTXXRSJCGY-UHFFFAOYSA-N
MW316.42 g/mol
LogP4.16
Rot. Bonds3

About [3-ethyl-5-methyl-2-(5,5,7,7-tetramethyl-4-oxo-1,6-dioxaspiro[2.4]heptan-2-yl)phenyl]-methylazanide

[3-ethyl-5-methyl-2-(5,5,7,7-tetramethyl-4-oxo-1,6-dioxaspiro[2.4]heptan-2-yl)phenyl]-methylazanide (PubChem CID 163695489) has the molecular formula C19H26NO3- and a molecular weight of 316.42 g/mol. Its IUPAC name is [3-ethyl-5-methyl-2-(5,5,7,7-tetramethyl-4-oxo-1,6-dioxaspiro[2.4]heptan-2-yl)phenyl]-methylazanide.

Molecular Properties

Compound Name[3-ethyl-5-methyl-2-(5,5,7,7-tetramethyl-4-oxo-1,6-dioxaspiro[2.4]heptan-2-yl)phenyl]-methylazanide
PubChem CID163695489
Molecular FormulaC19H26NO3-
Molecular Weight316.42 g/mol
Exact Mass316.19
IUPAC Name[3-ethyl-5-methyl-2-(5,5,7,7-tetramethyl-4-oxo-1,6-dioxaspiro[2.4]heptan-2-yl)phenyl]-methylazanide
SMILESCCc1cc(C)cc([N-]C)c1C1OC12C(=O)C(C)(C)OC2(C)C
InChIInChI=1S/C19H26NO3/c1-8-12-9-11(2)10-13(20-7)14(12)15-19(22-15)16(21)17(3,4)23-18(19,5)6/h9-10,15H,8H2,1-7H3/q-1
InChIKeyUGIDQTXXRSJCGY-UHFFFAOYSA-N
XLogP4.16
TPSA52.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.42
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-ethyl-5-methyl-2-(5,5,7,7-tetramethyl-4-oxo-1,6-dioxaspiro[2.4]heptan-2-yl)phenyl]-methylazanide?
The IUPAC name of [3-ethyl-5-methyl-2-(5,5,7,7-tetramethyl-4-oxo-1,6-dioxaspiro[2.4]heptan-2-yl)phenyl]-methylazanide (CID 163695489) is [3-ethyl-5-methyl-2-(5,5,7,7-tetramethyl-4-oxo-1,6-dioxaspiro[2.4]heptan-2-yl)phenyl]-methylazanide.
What is the SMILES notation for [3-ethyl-5-methyl-2-(5,5,7,7-tetramethyl-4-oxo-1,6-dioxaspiro[2.4]heptan-2-yl)phenyl]-methylazanide?
The canonical SMILES for [3-ethyl-5-methyl-2-(5,5,7,7-tetramethyl-4-oxo-1,6-dioxaspiro[2.4]heptan-2-yl)phenyl]-methylazanide is CCc1cc(C)cc([N-]C)c1C1OC12C(=O)C(C)(C)OC2(C)C.
What is the InChIKey of [3-ethyl-5-methyl-2-(5,5,7,7-tetramethyl-4-oxo-1,6-dioxaspiro[2.4]heptan-2-yl)phenyl]-methylazanide?
The InChIKey is UGIDQTXXRSJCGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26NO3/c1-8-12-9-11(2)10-13(20-7)14(12)15-19(22-15)16(21)17(3,4)23-18(19,5)6/h9-10,15H,8H2,1-7H3/q-1.
What are the key properties of [3-ethyl-5-methyl-2-(5,5,7,7-tetramethyl-4-oxo-1,6-dioxaspiro[2.4]heptan-2-yl)phenyl]-methylazanide?
[3-ethyl-5-methyl-2-(5,5,7,7-tetramethyl-4-oxo-1,6-dioxaspiro[2.4]heptan-2-yl)phenyl]-methylazanide has a molecular weight of 316.42 g/mol, XLogP of 4.16, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-ethyl-5-methyl-2-(5,5,7,7-tetramethyl-4-oxo-1,6-dioxaspiro[2.4]heptan-2-yl)phenyl]-methylazanide is sourced from PubChem (CID 163695489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).