1-O-tert-butyl 4-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,3-dimethylbutanedioate

C20H34O4 — CID 23550816

IUPAC1-O-tert-butyl 4-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,3-dimethylbutanedioate
SMILESCC(C(=O)OC1CC2CCC1(C)C2(C)C)C(C)C(=O)OC(C)(C)C
InChIInChI=1S/C20H34O4/c1-12(13(2)17(22)24-18(3,4)5)16(21)23-15-11-14-9-10-20(15,8)19(14,6)7/h12-15H,9-11H2,1-8H3
InChIKeyLIJSDVTXVUYBLA-UHFFFAOYSA-N
MW338.49 g/mol
LogP4.36
Rot. Bonds4

About 1-O-tert-butyl 4-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,3-dimethylbutanedioate

1-O-tert-butyl 4-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,3-dimethylbutanedioate (PubChem CID 23550816) has the molecular formula C20H34O4 and a molecular weight of 338.49 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,3-dimethylbutanedioate.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,3-dimethylbutanedioate
PubChem CID23550816
Molecular FormulaC20H34O4
Molecular Weight338.49 g/mol
Exact Mass338.25
IUPAC Name1-O-tert-butyl 4-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,3-dimethylbutanedioate
SMILESCC(C(=O)OC1CC2CCC1(C)C2(C)C)C(C)C(=O)OC(C)(C)C
InChIInChI=1S/C20H34O4/c1-12(13(2)17(22)24-18(3,4)5)16(21)23-15-11-14-9-10-20(15,8)19(14,6)7/h12-15H,9-11H2,1-8H3
InChIKeyLIJSDVTXVUYBLA-UHFFFAOYSA-N
XLogP4.36
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.49
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-O-tert-butyl 4-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,3-dimethylbutanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 4-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,3-dimethylbutanedioate?
The IUPAC name of 1-O-tert-butyl 4-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,3-dimethylbutanedioate (CID 23550816) is 1-O-tert-butyl 4-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,3-dimethylbutanedioate.
What is the SMILES notation for 1-O-tert-butyl 4-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,3-dimethylbutanedioate?
The canonical SMILES for 1-O-tert-butyl 4-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,3-dimethylbutanedioate is CC(C(=O)OC1CC2CCC1(C)C2(C)C)C(C)C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 4-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,3-dimethylbutanedioate?
The InChIKey is LIJSDVTXVUYBLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O4/c1-12(13(2)17(22)24-18(3,4)5)16(21)23-15-11-14-9-10-20(15,8)19(14,6)7/h12-15H,9-11H2,1-8H3.
What are the key properties of 1-O-tert-butyl 4-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,3-dimethylbutanedioate?
1-O-tert-butyl 4-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,3-dimethylbutanedioate has a molecular weight of 338.49 g/mol, XLogP of 4.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 4-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,3-dimethylbutanedioate is sourced from PubChem (CID 23550816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).