4-acetyl-5,5-dimethyl-3-methylidenemorpholin-2-one

C9H13NO3 — CID 14069686

IUPAC4-acetyl-5,5-dimethyl-3-methylidenemorpholin-2-one
SMILESC=C1C(=O)OCC(C)(C)N1C(C)=O
InChIInChI=1S/C9H13NO3/c1-6-8(12)13-5-9(3,4)10(6)7(2)11/h1,5H2,2-4H3
InChIKeyBMCHNFBJDWWYAP-UHFFFAOYSA-N
MW183.21 g/mol
LogP0.68
Rot. Bonds

About 4-acetyl-5,5-dimethyl-3-methylidenemorpholin-2-one

4-acetyl-5,5-dimethyl-3-methylidenemorpholin-2-one (PubChem CID 14069686) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is 4-acetyl-5,5-dimethyl-3-methylidenemorpholin-2-one.

Molecular Properties

Compound Name4-acetyl-5,5-dimethyl-3-methylidenemorpholin-2-one
PubChem CID14069686
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Name4-acetyl-5,5-dimethyl-3-methylidenemorpholin-2-one
SMILESC=C1C(=O)OCC(C)(C)N1C(C)=O
InChIInChI=1S/C9H13NO3/c1-6-8(12)13-5-9(3,4)10(6)7(2)11/h1,5H2,2-4H3
InChIKeyBMCHNFBJDWWYAP-UHFFFAOYSA-N
XLogP0.68
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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5,5-dimethyl-3-methylidene-1-prop-1-en-2-ylpyrrolidin-2-one
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4-hydroxy-3,3-dimethyl-1-oxa-4-azacyclododecan-12-one
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CID 175236752
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5-ethyl-5-methyl-3-methylideneoxan-2-one
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(2S,6S)-1-acetyl-3,3-dimethyl-2,6-diphenylpiperidin-4-one
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4-hydroxy-3,5,5-trimethyl-3-phenylmorpholin-2-one
CID 69426851
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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-5,5-dimethyl-3-methylidenemorpholin-2-one?
The IUPAC name of 4-acetyl-5,5-dimethyl-3-methylidenemorpholin-2-one (CID 14069686) is 4-acetyl-5,5-dimethyl-3-methylidenemorpholin-2-one.
What is the SMILES notation for 4-acetyl-5,5-dimethyl-3-methylidenemorpholin-2-one?
The canonical SMILES for 4-acetyl-5,5-dimethyl-3-methylidenemorpholin-2-one is C=C1C(=O)OCC(C)(C)N1C(C)=O.
What is the InChIKey of 4-acetyl-5,5-dimethyl-3-methylidenemorpholin-2-one?
The InChIKey is BMCHNFBJDWWYAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3/c1-6-8(12)13-5-9(3,4)10(6)7(2)11/h1,5H2,2-4H3.
What are the key properties of 4-acetyl-5,5-dimethyl-3-methylidenemorpholin-2-one?
4-acetyl-5,5-dimethyl-3-methylidenemorpholin-2-one has a molecular weight of 183.21 g/mol, XLogP of 0.68, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-5,5-dimethyl-3-methylidenemorpholin-2-one is sourced from PubChem (CID 14069686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).