tert-butyl 6-(3-methylpent-2-en-2-yl)-5-prop-1-enyl-2,3-dihydro-1,4-oxazine-4-carboxylate

C18H29NO3 — CID 123988639

IUPACtert-butyl 6-(3-methylpent-2-en-2-yl)-5-prop-1-enyl-2,3-dihydro-1,4-oxazine-4-carboxylate
SMILESCC=CC1=C(C(C)=C(C)CC)OCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H29NO3/c1-8-10-15-16(14(4)13(3)9-2)21-12-11-19(15)17(20)22-18(5,6)7/h8,10H,9,11-12H2,1-7H3
InChIKeyXRINUFSPYXVGOL-UHFFFAOYSA-N
MW307.43 g/mol
LogP4.79
Rot. Bonds3

About tert-butyl 6-(3-methylpent-2-en-2-yl)-5-prop-1-enyl-2,3-dihydro-1,4-oxazine-4-carboxylate

tert-butyl 6-(3-methylpent-2-en-2-yl)-5-prop-1-enyl-2,3-dihydro-1,4-oxazine-4-carboxylate (PubChem CID 123988639) has the molecular formula C18H29NO3 and a molecular weight of 307.43 g/mol. Its IUPAC name is tert-butyl 6-(3-methylpent-2-en-2-yl)-5-prop-1-enyl-2,3-dihydro-1,4-oxazine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-(3-methylpent-2-en-2-yl)-5-prop-1-enyl-2,3-dihydro-1,4-oxazine-4-carboxylate
PubChem CID123988639
Molecular FormulaC18H29NO3
Molecular Weight307.43 g/mol
Exact Mass307.21
IUPAC Nametert-butyl 6-(3-methylpent-2-en-2-yl)-5-prop-1-enyl-2,3-dihydro-1,4-oxazine-4-carboxylate
SMILESCC=CC1=C(C(C)=C(C)CC)OCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H29NO3/c1-8-10-15-16(14(4)13(3)9-2)21-12-11-19(15)17(20)22-18(5,6)7/h8,10H,9,11-12H2,1-7H3
InChIKeyXRINUFSPYXVGOL-UHFFFAOYSA-N
XLogP4.79
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.43
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl 6-(3-methylpent-2-en-2-yl)-5-prop-1-enyl-2,3-dihydro-1,4-oxazine-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 6-[(1E)-1-ethoxybuta-1,3-dienyl]-3,4-dihydro-2H-pyridine-1-carboxylate
CID 102578462
tert-butyl N-[(2R,3E,4E)-3-ethylidene-5-methoxyhepta-4,6-dien-2-yl]-N-[2-(2-methylprop-2-enoxy)butyl]carbamate
CID 88931674
tert-butyl N-(3-ethylidene-5-methoxyhepta-4,6-dien-2-yl)-N-[2-(2-methylprop-2-enoxy)butyl]carbamate
CID 123756403
tert-butyl 6-[(E)-3-methylpent-2-en-2-yl]-5-[(Z)-prop-1-enyl]-2,3-dihydro-1,4-oxazine-4-carboxylate
CID 130373295
tert-butyl 3,5-dimethyl-6,7-bis[(Z)-prop-1-enyl]-3,5-dihydro-2H-1,4-oxazepine-4-carboxylate;ethane
CID 145134010
tert-butyl 6,7-bis(ethenyl)-3,5-dimethyl-3,5-dihydro-2H-1,4-oxazepine-4-carboxylate;ethane
CID 145134105
tert-butyl 6-ethenyl-7-[(Z)-prop-1-enyl]-3,5-dihydro-2H-1,4-oxazepine-4-carboxylate;ethane
CID 145208779
tert-butyl 3,5,7,8-tetrahydro-2H-1,4-benzoxazepine-4-carboxylate;ethane
CID 145470364
tert-butyl (6Z,7E)-7-ethylidene-6-propylidene-1,4-oxazepane-4-carboxylate;ethane
CID 145470374
tert-butyl (6Z,7E)-7-ethylidene-6-prop-2-enylidene-1,4-oxazepane-4-carboxylate;ethane
CID 145470376
tert-butyl N-ethyl-N-[2-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxyethyl]carbamate;ethane
CID 145472785
tert-butyl N-[(2E)-2-ethenylpenta-2,4-dienyl]-N-[2-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxyethyl]carbamate;ethane
CID 145472795

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(3-methylpent-2-en-2-yl)-5-prop-1-enyl-2,3-dihydro-1,4-oxazine-4-carboxylate?
The IUPAC name of tert-butyl 6-(3-methylpent-2-en-2-yl)-5-prop-1-enyl-2,3-dihydro-1,4-oxazine-4-carboxylate (CID 123988639) is tert-butyl 6-(3-methylpent-2-en-2-yl)-5-prop-1-enyl-2,3-dihydro-1,4-oxazine-4-carboxylate.
What is the SMILES notation for tert-butyl 6-(3-methylpent-2-en-2-yl)-5-prop-1-enyl-2,3-dihydro-1,4-oxazine-4-carboxylate?
The canonical SMILES for tert-butyl 6-(3-methylpent-2-en-2-yl)-5-prop-1-enyl-2,3-dihydro-1,4-oxazine-4-carboxylate is CC=CC1=C(C(C)=C(C)CC)OCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 6-(3-methylpent-2-en-2-yl)-5-prop-1-enyl-2,3-dihydro-1,4-oxazine-4-carboxylate?
The InChIKey is XRINUFSPYXVGOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO3/c1-8-10-15-16(14(4)13(3)9-2)21-12-11-19(15)17(20)22-18(5,6)7/h8,10H,9,11-12H2,1-7H3.
What are the key properties of tert-butyl 6-(3-methylpent-2-en-2-yl)-5-prop-1-enyl-2,3-dihydro-1,4-oxazine-4-carboxylate?
tert-butyl 6-(3-methylpent-2-en-2-yl)-5-prop-1-enyl-2,3-dihydro-1,4-oxazine-4-carboxylate has a molecular weight of 307.43 g/mol, XLogP of 4.79, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(3-methylpent-2-en-2-yl)-5-prop-1-enyl-2,3-dihydro-1,4-oxazine-4-carboxylate is sourced from PubChem (CID 123988639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).