ditert-butyl bicyclo[2.2.1]hepta-2,5-diene-2,5-dicarboxylate

C17H24O4 — CID 100946823

IUPACditert-butyl bicyclo[2.2.1]hepta-2,5-diene-2,5-dicarboxylate
SMILESCC(C)(C)OC(=O)C1=CC2CC1C=C2C(=O)OC(C)(C)C
InChIInChI=1S/C17H24O4/c1-16(2,3)20-14(18)12-8-11-7-10(12)9-13(11)15(19)21-17(4,5)6/h8-11H,7H2,1-6H3
InChIKeyNAGREIAJICOXLX-UHFFFAOYSA-N
MW292.38 g/mol
LogP3.17
Rot. Bonds2

About ditert-butyl bicyclo[2.2.1]hepta-2,5-diene-2,5-dicarboxylate

ditert-butyl bicyclo[2.2.1]hepta-2,5-diene-2,5-dicarboxylate (PubChem CID 100946823) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is ditert-butyl bicyclo[2.2.1]hepta-2,5-diene-2,5-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl bicyclo[2.2.1]hepta-2,5-diene-2,5-dicarboxylate
PubChem CID100946823
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Nameditert-butyl bicyclo[2.2.1]hepta-2,5-diene-2,5-dicarboxylate
SMILESCC(C)(C)OC(=O)C1=CC2CC1C=C2C(=O)OC(C)(C)C
InChIInChI=1S/C17H24O4/c1-16(2,3)20-14(18)12-8-11-7-10(12)9-13(11)15(19)21-17(4,5)6/h8-11H,7H2,1-6H3
InChIKeyNAGREIAJICOXLX-UHFFFAOYSA-N
XLogP3.17
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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tert-butyl 2-tert-butyl-3-propan-2-yl-3H-1,2-oxazole-4-carboxylate
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tert-butyl 3-hydroxy-2,3-dihydroazete-4-carboxylate
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tert-butyl 4-[(1S)-3-(2-hydroxypropan-2-yloxy)cyclopentyl]benzoate
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CID 162139404
tert-butyl 2,3,4,5,6-pentamethylbenzoate
CID 22996594

Frequently Asked Questions

What is the IUPAC name of ditert-butyl bicyclo[2.2.1]hepta-2,5-diene-2,5-dicarboxylate?
The IUPAC name of ditert-butyl bicyclo[2.2.1]hepta-2,5-diene-2,5-dicarboxylate (CID 100946823) is ditert-butyl bicyclo[2.2.1]hepta-2,5-diene-2,5-dicarboxylate.
What is the SMILES notation for ditert-butyl bicyclo[2.2.1]hepta-2,5-diene-2,5-dicarboxylate?
The canonical SMILES for ditert-butyl bicyclo[2.2.1]hepta-2,5-diene-2,5-dicarboxylate is CC(C)(C)OC(=O)C1=CC2CC1C=C2C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl bicyclo[2.2.1]hepta-2,5-diene-2,5-dicarboxylate?
The InChIKey is NAGREIAJICOXLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O4/c1-16(2,3)20-14(18)12-8-11-7-10(12)9-13(11)15(19)21-17(4,5)6/h8-11H,7H2,1-6H3.
What are the key properties of ditert-butyl bicyclo[2.2.1]hepta-2,5-diene-2,5-dicarboxylate?
ditert-butyl bicyclo[2.2.1]hepta-2,5-diene-2,5-dicarboxylate has a molecular weight of 292.38 g/mol, XLogP of 3.17, 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]hepta-2,5-diene-2,5-dicarboxylate is sourced from PubChem (CID 100946823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).