ditert-butyl bicyclo[2.2.1]hept-2-ene-2,6-dicarboxylate

C17H26O4 — CID 159874009

IUPACditert-butyl bicyclo[2.2.1]hept-2-ene-2,6-dicarboxylate
SMILESCC(C)(C)OC(=O)C1=CC2CC(C(=O)OC(C)(C)C)C1C2
InChIInChI=1S/C17H26O4/c1-16(2,3)20-14(18)12-8-10-7-11(12)13(9-10)15(19)21-17(4,5)6/h8,10-11,13H,7,9H2,1-6H3
InChIKeyNSRAJEKBSWCNTH-UHFFFAOYSA-N
MW294.39 g/mol
LogP3.25
Rot. Bonds2

About ditert-butyl bicyclo[2.2.1]hept-2-ene-2,6-dicarboxylate

ditert-butyl bicyclo[2.2.1]hept-2-ene-2,6-dicarboxylate (PubChem CID 159874009) has the molecular formula C17H26O4 and a molecular weight of 294.39 g/mol. Its IUPAC name is ditert-butyl bicyclo[2.2.1]hept-2-ene-2,6-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl bicyclo[2.2.1]hept-2-ene-2,6-dicarboxylate
PubChem CID159874009
Molecular FormulaC17H26O4
Molecular Weight294.39 g/mol
Exact Mass294.18
IUPAC Nameditert-butyl bicyclo[2.2.1]hept-2-ene-2,6-dicarboxylate
SMILESCC(C)(C)OC(=O)C1=CC2CC(C(=O)OC(C)(C)C)C1C2
InChIInChI=1S/C17H26O4/c1-16(2,3)20-14(18)12-8-10-7-11(12)13(9-10)15(19)21-17(4,5)6/h8,10-11,13H,7,9H2,1-6H3
InChIKeyNSRAJEKBSWCNTH-UHFFFAOYSA-N
XLogP3.25
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ditert-butyl bicyclo[2.2.1]hepta-2,5-diene-2,5-dicarboxylate
CID 100946823
tert-butyl (1S,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 99724885
ditert-butyl (1R,3S,4S,6R)-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 10924504
tert-butyl (1R)-2-(4-chlorophenyl)cyclopropane-1-carboxylate
CID 70794725
cis-tert-butyl (1S,2R)-2-(1H-pyrrol-3-yl)cyclopropane-1-carboxylate
CID 140997237
tert-butyl (1R,5S)-bicyclo[3.2.1]octa-2,6-diene-2-carboxylate
CID 11820306
tert-butyl 2-[2-(hydroxymethyl)phenyl]cyclopropane-1-carboxylate
CID 135374954
cis-tert-butyl (1R,2S)-2-(3-chlorophenyl)cyclopropane-1-carboxylate
CID 102520338
tert-butyl (2R)-2-(5-bromo-2-pyridinyl)cyclopropane-1-carboxylate
CID 170358870
tert-butyl (4S,5R)-3-oxo-2-oxabicyclo[2.2.2]octane-5-carboxylate
CID 170245620
tritert-butyl cyclohexane-1,2,4-tricarboxylate
CID 23444068
cis-(1R,4S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentane-1-carboxylic acid
CID 118566012

Frequently Asked Questions

What is the IUPAC name of ditert-butyl bicyclo[2.2.1]hept-2-ene-2,6-dicarboxylate?
The IUPAC name of ditert-butyl bicyclo[2.2.1]hept-2-ene-2,6-dicarboxylate (CID 159874009) is ditert-butyl bicyclo[2.2.1]hept-2-ene-2,6-dicarboxylate.
What is the SMILES notation for ditert-butyl bicyclo[2.2.1]hept-2-ene-2,6-dicarboxylate?
The canonical SMILES for ditert-butyl bicyclo[2.2.1]hept-2-ene-2,6-dicarboxylate is CC(C)(C)OC(=O)C1=CC2CC(C(=O)OC(C)(C)C)C1C2.
What is the InChIKey of ditert-butyl bicyclo[2.2.1]hept-2-ene-2,6-dicarboxylate?
The InChIKey is NSRAJEKBSWCNTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O4/c1-16(2,3)20-14(18)12-8-10-7-11(12)13(9-10)15(19)21-17(4,5)6/h8,10-11,13H,7,9H2,1-6H3.
What are the key properties of ditert-butyl bicyclo[2.2.1]hept-2-ene-2,6-dicarboxylate?
ditert-butyl bicyclo[2.2.1]hept-2-ene-2,6-dicarboxylate has a molecular weight of 294.39 g/mol, XLogP of 3.25, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl bicyclo[2.2.1]hept-2-ene-2,6-dicarboxylate is sourced from PubChem (CID 159874009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).