tert-butyl (2-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl) carbonate

C12H18O4 — CID 22619006

IUPACtert-butyl (2-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl) carbonate
SMILESCC(C)(C)OC(=O)OC1(C)CC2C=CC1O2
InChIInChI=1S/C12H18O4/c1-11(2,3)15-10(13)16-12(4)7-8-5-6-9(12)14-8/h5-6,8-9H,7H2,1-4H3
InChIKeyKCKWEZSKRWTRKX-UHFFFAOYSA-N
MW226.27 g/mol
LogP2.42
Rot. Bonds1

About tert-butyl (2-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl) carbonate

tert-butyl (2-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl) carbonate (PubChem CID 22619006) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is tert-butyl (2-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl) carbonate.

Molecular Properties

Compound Nametert-butyl (2-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl) carbonate
PubChem CID22619006
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Nametert-butyl (2-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl) carbonate
SMILESCC(C)(C)OC(=O)OC1(C)CC2C=CC1O2
InChIInChI=1S/C12H18O4/c1-11(2,3)15-10(13)16-12(4)7-8-5-6-9(12)14-8/h5-6,8-9H,7H2,1-4H3
InChIKeyKCKWEZSKRWTRKX-UHFFFAOYSA-N
XLogP2.42
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 52.42
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

5,6-Dimethoxy methyl-7-oxanorbornene
CID 68965355
Tert-butyl [3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl] carbonate
CID 22618966
[(3aR,4R,7aS)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate
CID 46703883
[(5R,7R)-2,2,9-trimethyl-1,3-dioxaspiro[4.4]non-8-en-7-yl] acetate
CID 135017518
[(5R,7S)-2,2,9-trimethyl-1,3-dioxaspiro[4.4]non-8-en-7-yl] acetate
CID 135040408
(3aR,4R,6aS)-4-(butoxymethyl)-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-2-one
CID 135057246
(3aS,4S,7aR)-2,2,4,7a-tetramethyl-4,5-dihydro-3aH-1,3-benzodioxole
CID 21670914
(1S,4S,5S)-5-but-2-ynoxy-5-ethyl-7-oxabicyclo[2.2.1]hept-2-ene
CID 102038469
5-Methyl-6-[(2-methylpropan-2-yl)oxy]-7-oxabicyclo[2.2.1]hept-2-ene
CID 22618954
(3-Methyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl) acetate
CID 22618963
Tert-butyl (3-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl) carbonate
CID 22618971
Tert-butyl 7-oxabicyclo[2.2.1]hept-5-en-2-yl carbonate
CID 22618979

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl) carbonate?
The IUPAC name of tert-butyl (2-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl) carbonate (CID 22619006) is tert-butyl (2-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl) carbonate.
What is the SMILES notation for tert-butyl (2-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl) carbonate?
The canonical SMILES for tert-butyl (2-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl) carbonate is CC(C)(C)OC(=O)OC1(C)CC2C=CC1O2.
What is the InChIKey of tert-butyl (2-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl) carbonate?
The InChIKey is KCKWEZSKRWTRKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-11(2,3)15-10(13)16-12(4)7-8-5-6-9(12)14-8/h5-6,8-9H,7H2,1-4H3.
What are the key properties of tert-butyl (2-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl) carbonate?
tert-butyl (2-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl) carbonate has a molecular weight of 226.27 g/mol, XLogP of 2.42, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl) carbonate is sourced from PubChem (CID 22619006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).