diethyl 2-(2-bicyclo[2.2.1]heptanyl)butanedioate

C15H24O4 — CID 54030211

IUPACdiethyl 2-(2-bicyclo[2.2.1]heptanyl)butanedioate
SMILESCCOC(=O)CC(C(=O)OCC)C1CC2CCC1C2
InChIInChI=1S/C15H24O4/c1-3-18-14(16)9-13(15(17)19-4-2)12-8-10-5-6-11(12)7-10/h10-13H,3-9H2,1-2H3
InChIKeyLFBCAQKDNGCXTO-UHFFFAOYSA-N
MW268.35 g/mol
LogP2.56
Rot. Bonds6

About diethyl 2-(2-bicyclo[2.2.1]heptanyl)butanedioate

diethyl 2-(2-bicyclo[2.2.1]heptanyl)butanedioate (PubChem CID 54030211) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is diethyl 2-(2-bicyclo[2.2.1]heptanyl)butanedioate.

Molecular Properties

Compound Namediethyl 2-(2-bicyclo[2.2.1]heptanyl)butanedioate
PubChem CID54030211
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Namediethyl 2-(2-bicyclo[2.2.1]heptanyl)butanedioate
SMILESCCOC(=O)CC(C(=O)OCC)C1CC2CCC1C2
InChIInChI=1S/C15H24O4/c1-3-18-14(16)9-13(15(17)19-4-2)12-8-10-5-6-11(12)7-10/h10-13H,3-9H2,1-2H3
InChIKeyLFBCAQKDNGCXTO-UHFFFAOYSA-N
XLogP2.56
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-(2-bicyclo[2.2.1]heptanyl)butanedioate?
The IUPAC name of diethyl 2-(2-bicyclo[2.2.1]heptanyl)butanedioate (CID 54030211) is diethyl 2-(2-bicyclo[2.2.1]heptanyl)butanedioate.
What is the SMILES notation for diethyl 2-(2-bicyclo[2.2.1]heptanyl)butanedioate?
The canonical SMILES for diethyl 2-(2-bicyclo[2.2.1]heptanyl)butanedioate is CCOC(=O)CC(C(=O)OCC)C1CC2CCC1C2.
What is the InChIKey of diethyl 2-(2-bicyclo[2.2.1]heptanyl)butanedioate?
The InChIKey is LFBCAQKDNGCXTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O4/c1-3-18-14(16)9-13(15(17)19-4-2)12-8-10-5-6-11(12)7-10/h10-13H,3-9H2,1-2H3.
What are the key properties of diethyl 2-(2-bicyclo[2.2.1]heptanyl)butanedioate?
diethyl 2-(2-bicyclo[2.2.1]heptanyl)butanedioate has a molecular weight of 268.35 g/mol, XLogP of 2.56, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(2-bicyclo[2.2.1]heptanyl)butanedioate is sourced from PubChem (CID 54030211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).