2,3-ditert-butyl-5-(2-methoxypropoxymethyl)bicyclo[2.2.1]heptane

C20H38O2 — CID 71048577

IUPAC2,3-ditert-butyl-5-(2-methoxypropoxymethyl)bicyclo[2.2.1]heptane
SMILESCOC(C)COCC1CC2CC1C(C(C)(C)C)C2C(C)(C)C
InChIInChI=1S/C20H38O2/c1-13(21-8)11-22-12-15-9-14-10-16(15)18(20(5,6)7)17(14)19(2,3)4/h13-18H,9-12H2,1-8H3
InChIKeyIEXBWYGIWMRZSU-UHFFFAOYSA-N
MW310.52 g/mol
LogP5.02
Rot. Bonds5

About 2,3-ditert-butyl-5-(2-methoxypropoxymethyl)bicyclo[2.2.1]heptane

2,3-ditert-butyl-5-(2-methoxypropoxymethyl)bicyclo[2.2.1]heptane (PubChem CID 71048577) has the molecular formula C20H38O2 and a molecular weight of 310.52 g/mol. Its IUPAC name is 2,3-ditert-butyl-5-(2-methoxypropoxymethyl)bicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2,3-ditert-butyl-5-(2-methoxypropoxymethyl)bicyclo[2.2.1]heptane
PubChem CID71048577
Molecular FormulaC20H38O2
Molecular Weight310.52 g/mol
Exact Mass310.29
IUPAC Name2,3-ditert-butyl-5-(2-methoxypropoxymethyl)bicyclo[2.2.1]heptane
SMILESCOC(C)COCC1CC2CC1C(C(C)(C)C)C2C(C)(C)C
InChIInChI=1S/C20H38O2/c1-13(21-8)11-22-12-15-9-14-10-16(15)18(20(5,6)7)17(14)19(2,3)4/h13-18H,9-12H2,1-8H3
InChIKeyIEXBWYGIWMRZSU-UHFFFAOYSA-N
XLogP5.02
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.52
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,3-ditert-butyl-5-(2-methoxypropoxymethyl)bicyclo[2.2.1]heptane?
The IUPAC name of 2,3-ditert-butyl-5-(2-methoxypropoxymethyl)bicyclo[2.2.1]heptane (CID 71048577) is 2,3-ditert-butyl-5-(2-methoxypropoxymethyl)bicyclo[2.2.1]heptane.
What is the SMILES notation for 2,3-ditert-butyl-5-(2-methoxypropoxymethyl)bicyclo[2.2.1]heptane?
The canonical SMILES for 2,3-ditert-butyl-5-(2-methoxypropoxymethyl)bicyclo[2.2.1]heptane is COC(C)COCC1CC2CC1C(C(C)(C)C)C2C(C)(C)C.
What is the InChIKey of 2,3-ditert-butyl-5-(2-methoxypropoxymethyl)bicyclo[2.2.1]heptane?
The InChIKey is IEXBWYGIWMRZSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O2/c1-13(21-8)11-22-12-15-9-14-10-16(15)18(20(5,6)7)17(14)19(2,3)4/h13-18H,9-12H2,1-8H3.
What are the key properties of 2,3-ditert-butyl-5-(2-methoxypropoxymethyl)bicyclo[2.2.1]heptane?
2,3-ditert-butyl-5-(2-methoxypropoxymethyl)bicyclo[2.2.1]heptane has a molecular weight of 310.52 g/mol, XLogP of 5.02, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-ditert-butyl-5-(2-methoxypropoxymethyl)bicyclo[2.2.1]heptane is sourced from PubChem (CID 71048577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).