dimethyl 2-[(4,6,6-trimethyl-4,5-dihydrooxazin-3-yl)methyl]propanedioate

C13H21NO5 — CID 134972759

IUPACdimethyl 2-[(4,6,6-trimethyl-4,5-dihydrooxazin-3-yl)methyl]propanedioate
SMILESCOC(=O)C(CC1=NOC(C)(C)CC1C)C(=O)OC
InChIInChI=1S/C13H21NO5/c1-8-7-13(2,3)19-14-10(8)6-9(11(15)17-4)12(16)18-5/h8-9H,6-7H2,1-5H3
InChIKeyBGGGLSBIPPXWQJ-UHFFFAOYSA-N
MW271.31 g/mol
LogP1.53
Rot. Bonds4

About dimethyl 2-[(4,6,6-trimethyl-4,5-dihydrooxazin-3-yl)methyl]propanedioate

dimethyl 2-[(4,6,6-trimethyl-4,5-dihydrooxazin-3-yl)methyl]propanedioate (PubChem CID 134972759) has the molecular formula C13H21NO5 and a molecular weight of 271.31 g/mol. Its IUPAC name is dimethyl 2-[(4,6,6-trimethyl-4,5-dihydrooxazin-3-yl)methyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(4,6,6-trimethyl-4,5-dihydrooxazin-3-yl)methyl]propanedioate
PubChem CID134972759
Molecular FormulaC13H21NO5
Molecular Weight271.31 g/mol
Exact Mass271.14
IUPAC Namedimethyl 2-[(4,6,6-trimethyl-4,5-dihydrooxazin-3-yl)methyl]propanedioate
SMILESCOC(=O)C(CC1=NOC(C)(C)CC1C)C(=O)OC
InChIInChI=1S/C13H21NO5/c1-8-7-13(2,3)19-14-10(8)6-9(11(15)17-4)12(16)18-5/h8-9H,6-7H2,1-5H3
InChIKeyBGGGLSBIPPXWQJ-UHFFFAOYSA-N
XLogP1.53
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Diethyl (2-(hydroxyimino)cyclooctyl)malonate
CID 9602637
dimethyl 2-[(2E)-2-hydroxyiminocyclohexyl]propanedioate
CID 12969473
ethyl 2-[(2E)-2-hydroxyiminocyclohexyl]-3-oxobutanoate
CID 46201648
2,2-Dimethyl-5-[5-methyl-3-(methoxyimino)-hexanoyl]-1,3-dioxane-4,6-dione
CID 129754438
diethyl 2-[(2E)-2-hydroxyiminocyclohexyl]-2-methylpropanedioate
CID 146163706
3a[1a(Ethoxyimino)butyl]a1aoxaspiro[5.5]undecanea2,4adione
CID 54489416
Diethyl (2-(hydroxyimino)cyclododecyl)malonate
CID 9603681
methyl 3-(cyclopentylmethyl)-5-oxo-4H-1,2-oxazole-4-carboxylate
CID 58226086
methyl 3-cyclopentyl-5-oxo-4H-1,2-oxazole-4-carboxylate
CID 58226094
methyl 3-cyclohexyl-5-oxo-4H-1,2-oxazole-4-carboxylate
CID 58226219
methyl 3-(cyclohexylmethyl)-5-oxo-4H-1,2-oxazole-4-carboxylate
CID 58226225
methyl 2-(3-cyclohexyl-5-methyl-4H-1,2-oxazol-5-yl)acetate
CID 165390003

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(4,6,6-trimethyl-4,5-dihydrooxazin-3-yl)methyl]propanedioate?
The IUPAC name of dimethyl 2-[(4,6,6-trimethyl-4,5-dihydrooxazin-3-yl)methyl]propanedioate (CID 134972759) is dimethyl 2-[(4,6,6-trimethyl-4,5-dihydrooxazin-3-yl)methyl]propanedioate.
What is the SMILES notation for dimethyl 2-[(4,6,6-trimethyl-4,5-dihydrooxazin-3-yl)methyl]propanedioate?
The canonical SMILES for dimethyl 2-[(4,6,6-trimethyl-4,5-dihydrooxazin-3-yl)methyl]propanedioate is COC(=O)C(CC1=NOC(C)(C)CC1C)C(=O)OC.
What is the InChIKey of dimethyl 2-[(4,6,6-trimethyl-4,5-dihydrooxazin-3-yl)methyl]propanedioate?
The InChIKey is BGGGLSBIPPXWQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO5/c1-8-7-13(2,3)19-14-10(8)6-9(11(15)17-4)12(16)18-5/h8-9H,6-7H2,1-5H3.
What are the key properties of dimethyl 2-[(4,6,6-trimethyl-4,5-dihydrooxazin-3-yl)methyl]propanedioate?
dimethyl 2-[(4,6,6-trimethyl-4,5-dihydrooxazin-3-yl)methyl]propanedioate has a molecular weight of 271.31 g/mol, XLogP of 1.53, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(4,6,6-trimethyl-4,5-dihydrooxazin-3-yl)methyl]propanedioate is sourced from PubChem (CID 134972759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).