tert-butyl 6-methyl-5-[(2Z,4E)-3-methylocta-2,4-dien-2-yl]-2,3-dihydro-1,4-oxazine-4-carboxylate

C19H31NO3 — CID 177362562

IUPACtert-butyl 6-methyl-5-[(2Z,4E)-3-methylocta-2,4-dien-2-yl]-2,3-dihydro-1,4-oxazine-4-carboxylate
SMILESCCC/C=C/C(C)=C(/C)C1=C(C)OCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H31NO3/c1-8-9-10-11-14(2)15(3)17-16(4)22-13-12-20(17)18(21)23-19(5,6)7/h10-11H,8-9,12-13H2,1-7H3/b11-10+,15-14-
InChIKeyXVFYPNGOBLJNEW-RZTSRGAQSA-N
MW321.46 g/mol
LogP5.18
Rot. Bonds4

About tert-butyl 6-methyl-5-[(2Z,4E)-3-methylocta-2,4-dien-2-yl]-2,3-dihydro-1,4-oxazine-4-carboxylate

tert-butyl 6-methyl-5-[(2Z,4E)-3-methylocta-2,4-dien-2-yl]-2,3-dihydro-1,4-oxazine-4-carboxylate (PubChem CID 177362562) has the molecular formula C19H31NO3 and a molecular weight of 321.46 g/mol. Its IUPAC name is tert-butyl 6-methyl-5-[(2Z,4E)-3-methylocta-2,4-dien-2-yl]-2,3-dihydro-1,4-oxazine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-methyl-5-[(2Z,4E)-3-methylocta-2,4-dien-2-yl]-2,3-dihydro-1,4-oxazine-4-carboxylate
PubChem CID177362562
Molecular FormulaC19H31NO3
Molecular Weight321.46 g/mol
Exact Mass321.23
IUPAC Nametert-butyl 6-methyl-5-[(2Z,4E)-3-methylocta-2,4-dien-2-yl]-2,3-dihydro-1,4-oxazine-4-carboxylate
SMILESCCC/C=C/C(C)=C(/C)C1=C(C)OCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H31NO3/c1-8-9-10-11-14(2)15(3)17-16(4)22-13-12-20(17)18(21)23-19(5,6)7/h10-11H,8-9,12-13H2,1-7H3/b11-10+,15-14-
InChIKeyXVFYPNGOBLJNEW-RZTSRGAQSA-N
XLogP5.18
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.46
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 6-bromo-5-methyl-2,3-dihydro-1,4-oxazine-4-carboxylate
CID 172993096
tert-butyl 8-[(E)-3-oxobut-1-enyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 156832114
tert-butyl 7-(2-ethoxypropan-2-yl)-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 167066833
tert-butyl 4-butylidenepiperidine-1-carboxylate
CID 22970158
tert-butyl 3-formyl-2-methyl-5,6-dihydropyrazolo[3,4-b][1,4]oxazine-4-carboxylate
CID 178201145
tert-butyl 8-bromo-6-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 83773515
tert-butyl (2S)-2-[(E)-pent-1-enyl]pyrrolidine-1-carboxylate
CID 162399038
3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-azete-4-carboxylic acid
CID 167718053
tert-butyl 6-(2-bromoacetyl)-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
CID 164842732
tert-butyl (3E)-3-butylidene-7,8-difluoro-4H-1,5-benzoxazepine-5-carboxylate
CID 155699935
tert-butyl 2-[(E)-pent-1-enyl]piperidine-1-carboxylate
CID 162398405
tert-butyl 7-prop-1-en-2-yl-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 165340726

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-methyl-5-[(2Z,4E)-3-methylocta-2,4-dien-2-yl]-2,3-dihydro-1,4-oxazine-4-carboxylate?
The IUPAC name of tert-butyl 6-methyl-5-[(2Z,4E)-3-methylocta-2,4-dien-2-yl]-2,3-dihydro-1,4-oxazine-4-carboxylate (CID 177362562) is tert-butyl 6-methyl-5-[(2Z,4E)-3-methylocta-2,4-dien-2-yl]-2,3-dihydro-1,4-oxazine-4-carboxylate.
What is the SMILES notation for tert-butyl 6-methyl-5-[(2Z,4E)-3-methylocta-2,4-dien-2-yl]-2,3-dihydro-1,4-oxazine-4-carboxylate?
The canonical SMILES for tert-butyl 6-methyl-5-[(2Z,4E)-3-methylocta-2,4-dien-2-yl]-2,3-dihydro-1,4-oxazine-4-carboxylate is CCC/C=C/C(C)=C(/C)C1=C(C)OCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 6-methyl-5-[(2Z,4E)-3-methylocta-2,4-dien-2-yl]-2,3-dihydro-1,4-oxazine-4-carboxylate?
The InChIKey is XVFYPNGOBLJNEW-RZTSRGAQSA-N. The full InChI is InChI=1S/C19H31NO3/c1-8-9-10-11-14(2)15(3)17-16(4)22-13-12-20(17)18(21)23-19(5,6)7/h10-11H,8-9,12-13H2,1-7H3/b11-10+,15-14-.
What are the key properties of tert-butyl 6-methyl-5-[(2Z,4E)-3-methylocta-2,4-dien-2-yl]-2,3-dihydro-1,4-oxazine-4-carboxylate?
tert-butyl 6-methyl-5-[(2Z,4E)-3-methylocta-2,4-dien-2-yl]-2,3-dihydro-1,4-oxazine-4-carboxylate has a molecular weight of 321.46 g/mol, XLogP of 5.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-methyl-5-[(2Z,4E)-3-methylocta-2,4-dien-2-yl]-2,3-dihydro-1,4-oxazine-4-carboxylate is sourced from PubChem (CID 177362562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).