[2-methylidene-4-(4,4,6-trimethyl-5,6-dihydro-1,3-oxazin-2-yl)butyl] acetate

C14H23NO3 — CID 14822574

IUPAC[2-methylidene-4-(4,4,6-trimethyl-5,6-dihydro-1,3-oxazin-2-yl)butyl] acetate
SMILESC=C(CCC1=NC(C)(C)CC(C)O1)COC(C)=O
InChIInChI=1S/C14H23NO3/c1-10(9-17-12(3)16)6-7-13-15-14(4,5)8-11(2)18-13/h11H,1,6-9H2,2-5H3
InChIKeyHUKGDIJMFADKLJ-UHFFFAOYSA-N
MW253.34 g/mol
LogP2.87
Rot. Bonds5

About [2-methylidene-4-(4,4,6-trimethyl-5,6-dihydro-1,3-oxazin-2-yl)butyl] acetate

[2-methylidene-4-(4,4,6-trimethyl-5,6-dihydro-1,3-oxazin-2-yl)butyl] acetate (PubChem CID 14822574) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is [2-methylidene-4-(4,4,6-trimethyl-5,6-dihydro-1,3-oxazin-2-yl)butyl] acetate.

Molecular Properties

Compound Name[2-methylidene-4-(4,4,6-trimethyl-5,6-dihydro-1,3-oxazin-2-yl)butyl] acetate
PubChem CID14822574
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Name[2-methylidene-4-(4,4,6-trimethyl-5,6-dihydro-1,3-oxazin-2-yl)butyl] acetate
SMILESC=C(CCC1=NC(C)(C)CC(C)O1)COC(C)=O
InChIInChI=1S/C14H23NO3/c1-10(9-17-12(3)16)6-7-13-15-14(4,5)8-11(2)18-13/h11H,1,6-9H2,2-5H3
InChIKeyHUKGDIJMFADKLJ-UHFFFAOYSA-N
XLogP2.87
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-chloro-2-methylidenebutyl) acetate
CID 121433426
(6R)-2,4,4,6-tetramethyl-5,6-dihydro-1,3-oxazine
CID 7004113
(2-methylidene-5-trimethylsilylpent-4-ynyl) acetate
CID 125486342
2-[[(2R,3S)-3-formyl-5-oxooxolan-2-yl]methyl]prop-2-enyl acetate
CID 101135629
1-(4,4,6-trimethyl-5,6-dihydro-1,3-oxazin-2-yl)ethanol
CID 130123661
4,4,6-trimethyl-2-(1-phenylethenyl)-5,6-dihydro-1,3-oxazine
CID 14810340
(2-methyloxiran-2-yl)methyl acetate
CID 10103200
[4-(acetyloxymethyl)-2-methylidene-3-oxopent-4-enyl] acetate
CID 54165995
2-(3,4,8-trihydroxy-3,8-dimethyl-1,2,3a,4,5,6,7,8a-octahydroazulen-5-yl)prop-2-enyl acetate
CID 163023246
2-(chlorosulfonylmethyl)prop-2-enyl acetate
CID 44623403
3-(trimethylsilylmethyl)but-3-enyl acetate
CID 12841797
4,4,6-trimethyl-2-propan-2-ylsulfanyl-5,6-dihydro-1,3-oxazine;hydroiodide
CID 44657089

Frequently Asked Questions

What is the IUPAC name of [2-methylidene-4-(4,4,6-trimethyl-5,6-dihydro-1,3-oxazin-2-yl)butyl] acetate?
The IUPAC name of [2-methylidene-4-(4,4,6-trimethyl-5,6-dihydro-1,3-oxazin-2-yl)butyl] acetate (CID 14822574) is [2-methylidene-4-(4,4,6-trimethyl-5,6-dihydro-1,3-oxazin-2-yl)butyl] acetate.
What is the SMILES notation for [2-methylidene-4-(4,4,6-trimethyl-5,6-dihydro-1,3-oxazin-2-yl)butyl] acetate?
The canonical SMILES for [2-methylidene-4-(4,4,6-trimethyl-5,6-dihydro-1,3-oxazin-2-yl)butyl] acetate is C=C(CCC1=NC(C)(C)CC(C)O1)COC(C)=O.
What is the InChIKey of [2-methylidene-4-(4,4,6-trimethyl-5,6-dihydro-1,3-oxazin-2-yl)butyl] acetate?
The InChIKey is HUKGDIJMFADKLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO3/c1-10(9-17-12(3)16)6-7-13-15-14(4,5)8-11(2)18-13/h11H,1,6-9H2,2-5H3.
What are the key properties of [2-methylidene-4-(4,4,6-trimethyl-5,6-dihydro-1,3-oxazin-2-yl)butyl] acetate?
[2-methylidene-4-(4,4,6-trimethyl-5,6-dihydro-1,3-oxazin-2-yl)butyl] acetate has a molecular weight of 253.34 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methylidene-4-(4,4,6-trimethyl-5,6-dihydro-1,3-oxazin-2-yl)butyl] acetate is sourced from PubChem (CID 14822574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).