(1,2-dimethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;ethane

C17H32O2 — CID 123818248

IUPAC(1,2-dimethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;ethane
SMILESCC.CCC(C)(C)C(=O)OC1(C)CC2CCC1(C)C2
InChIInChI=1S/C15H26O2.C2H6/c1-6-13(2,3)12(16)17-15(5)10-11-7-8-14(15,4)9-11;1-2/h11H,6-10H2,1-5H3;1-2H3
InChIKeyILCCRGVHXWUIQV-UHFFFAOYSA-N
MW268.44 g/mol
LogP4.96
Rot. Bonds3

About (1,2-dimethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;ethane

(1,2-dimethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;ethane (PubChem CID 123818248) has the molecular formula C17H32O2 and a molecular weight of 268.44 g/mol. Its IUPAC name is (1,2-dimethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;ethane.

Molecular Properties

Compound Name(1,2-dimethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;ethane
PubChem CID123818248
Molecular FormulaC17H32O2
Molecular Weight268.44 g/mol
Exact Mass268.24
IUPAC Name(1,2-dimethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;ethane
SMILESCC.CCC(C)(C)C(=O)OC1(C)CC2CCC1(C)C2
InChIInChI=1S/C15H26O2.C2H6/c1-6-13(2,3)12(16)17-15(5)10-11-7-8-14(15,4)9-11;1-2/h11H,6-10H2,1-5H3;1-2H3
InChIKeyILCCRGVHXWUIQV-UHFFFAOYSA-N
XLogP4.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.44
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1,2-dimethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;ethane with MolForge

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Related Compounds

(1,2-dimethyl-2-bicyclo[3.1.0]hexanyl) 2,2-dimethylbutanoate
CID 159484078
(1,2,5-trimethyl-2-bicyclo[3.1.0]hexanyl) 2,2-dimethylbutanoate
CID 159484080
(1,2-dimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate
CID 20820775
(1,2,2,3,3,4-hexamethylcyclopentyl) 2,2-dimethylbutanoate
CID 163658734
1-adamantyl 2,2-dimethylbutanoate;methanol
CID 90799971
2-(1-bicyclo[2.2.1]heptanyl)propan-2-yl 2,2-dimethylbutanoate
CID 129085447
(2-ethyl-5-methyl-2-adamantyl) 2,2-dimethylbutanoate
CID 67473183
(1,5-dimethyl-2-propan-2-ylcyclohexyl) 2,2-dimethylbutanoate
CID 58602219
(1-tert-butylcyclohexyl) 2,2-dimethylbutanoate
CID 58776795
(1-tert-butylcyclopentyl) 2,2-dimethylbutanoate;methane
CID 162048791
(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate
CID 18336296
(3-hydroxy-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl) 2,2-dimethylbutanoate
CID 144690921

Frequently Asked Questions

What is the IUPAC name of (1,2-dimethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;ethane?
The IUPAC name of (1,2-dimethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;ethane (CID 123818248) is (1,2-dimethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;ethane.
What is the SMILES notation for (1,2-dimethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;ethane?
The canonical SMILES for (1,2-dimethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;ethane is CC.CCC(C)(C)C(=O)OC1(C)CC2CCC1(C)C2.
What is the InChIKey of (1,2-dimethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;ethane?
The InChIKey is ILCCRGVHXWUIQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O2.C2H6/c1-6-13(2,3)12(16)17-15(5)10-11-7-8-14(15,4)9-11;1-2/h11H,6-10H2,1-5H3;1-2H3.
What are the key properties of (1,2-dimethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;ethane?
(1,2-dimethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;ethane has a molecular weight of 268.44 g/mol, XLogP of 4.96, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1,2-dimethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;ethane is sourced from PubChem (CID 123818248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).