but-2-enedioic acid;2-ethyl-8-methyl-1-oxa-8-azaspiro[4.5]decan-3-one

C15H23NO6 — CID 67712275

IUPACbut-2-enedioic acid;2-ethyl-8-methyl-1-oxa-8-azaspiro[4.5]decan-3-one
SMILESCCC1OC2(CCN(C)CC2)CC1=O.O=C(O)C=CC(=O)O
InChIInChI=1S/C11H19NO2.C4H4O4/c1-3-10-9(13)8-11(14-10)4-6-12(2)7-5-11;5-3(6)1-2-4(7)8/h10H,3-8H2,1-2H3;1-2H,(H,5,6)(H,7,8)
InChIKeyALZUFNNSGNMDMK-UHFFFAOYSA-N
MW313.35 g/mol
LogP0.93
Rot. Bonds3

About but-2-enedioic acid;2-ethyl-8-methyl-1-oxa-8-azaspiro[4.5]decan-3-one

but-2-enedioic acid;2-ethyl-8-methyl-1-oxa-8-azaspiro[4.5]decan-3-one (PubChem CID 67712275) has the molecular formula C15H23NO6 and a molecular weight of 313.35 g/mol. Its IUPAC name is but-2-enedioic acid;2-ethyl-8-methyl-1-oxa-8-azaspiro[4.5]decan-3-one.

Molecular Properties

Compound Namebut-2-enedioic acid;2-ethyl-8-methyl-1-oxa-8-azaspiro[4.5]decan-3-one
PubChem CID67712275
Molecular FormulaC15H23NO6
Molecular Weight313.35 g/mol
Exact Mass313.15
IUPAC Namebut-2-enedioic acid;2-ethyl-8-methyl-1-oxa-8-azaspiro[4.5]decan-3-one
SMILESCCC1OC2(CCN(C)CC2)CC1=O.O=C(O)C=CC(=O)O
InChIInChI=1S/C11H19NO2.C4H4O4/c1-3-10-9(13)8-11(14-10)4-6-12(2)7-5-11;5-3(6)1-2-4(7)8/h10H,3-8H2,1-2H3;1-2H,(H,5,6)(H,7,8)
InChIKeyALZUFNNSGNMDMK-UHFFFAOYSA-N
XLogP0.93
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;2-ethyl-8-methyl-1-oxa-8-azaspiro[4.5]decan-3-one?
The IUPAC name of but-2-enedioic acid;2-ethyl-8-methyl-1-oxa-8-azaspiro[4.5]decan-3-one (CID 67712275) is but-2-enedioic acid;2-ethyl-8-methyl-1-oxa-8-azaspiro[4.5]decan-3-one.
What is the SMILES notation for but-2-enedioic acid;2-ethyl-8-methyl-1-oxa-8-azaspiro[4.5]decan-3-one?
The canonical SMILES for but-2-enedioic acid;2-ethyl-8-methyl-1-oxa-8-azaspiro[4.5]decan-3-one is CCC1OC2(CCN(C)CC2)CC1=O.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;2-ethyl-8-methyl-1-oxa-8-azaspiro[4.5]decan-3-one?
The InChIKey is ALZUFNNSGNMDMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO2.C4H4O4/c1-3-10-9(13)8-11(14-10)4-6-12(2)7-5-11;5-3(6)1-2-4(7)8/h10H,3-8H2,1-2H3;1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;2-ethyl-8-methyl-1-oxa-8-azaspiro[4.5]decan-3-one?
but-2-enedioic acid;2-ethyl-8-methyl-1-oxa-8-azaspiro[4.5]decan-3-one has a molecular weight of 313.35 g/mol, XLogP of 0.93, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;2-ethyl-8-methyl-1-oxa-8-azaspiro[4.5]decan-3-one is sourced from PubChem (CID 67712275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).