1-(3-tricyclo[3.3.1.03,7]nonanyl)ethyl 2,2-dimethylbutanoate

C17H28O2 — CID 22082296

IUPAC1-(3-tricyclo[3.3.1.03,7]nonanyl)ethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC(C)C12CC3CC(CC1C3)C2
InChIInChI=1S/C17H28O2/c1-5-16(3,4)15(18)19-11(2)17-9-12-6-13(10-17)8-14(17)7-12/h11-14H,5-10H2,1-4H3
InChIKeyFZGBWPOYWTUCKW-UHFFFAOYSA-N
MW264.41 g/mol
LogP4.18
Rot. Bonds4

About 1-(3-tricyclo[3.3.1.03,7]nonanyl)ethyl 2,2-dimethylbutanoate

1-(3-tricyclo[3.3.1.03,7]nonanyl)ethyl 2,2-dimethylbutanoate (PubChem CID 22082296) has the molecular formula C17H28O2 and a molecular weight of 264.41 g/mol. Its IUPAC name is 1-(3-tricyclo[3.3.1.03,7]nonanyl)ethyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name1-(3-tricyclo[3.3.1.03,7]nonanyl)ethyl 2,2-dimethylbutanoate
PubChem CID22082296
Molecular FormulaC17H28O2
Molecular Weight264.41 g/mol
Exact Mass264.21
IUPAC Name1-(3-tricyclo[3.3.1.03,7]nonanyl)ethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC(C)C12CC3CC(CC1C3)C2
InChIInChI=1S/C17H28O2/c1-5-16(3,4)15(18)19-11(2)17-9-12-6-13(10-17)8-14(17)7-12/h11-14H,5-10H2,1-4H3
InChIKeyFZGBWPOYWTUCKW-UHFFFAOYSA-N
XLogP4.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-tricyclo[3.3.1.03,7]nonanyl)ethyl 2,2-dimethylbutanoate?
The IUPAC name of 1-(3-tricyclo[3.3.1.03,7]nonanyl)ethyl 2,2-dimethylbutanoate (CID 22082296) is 1-(3-tricyclo[3.3.1.03,7]nonanyl)ethyl 2,2-dimethylbutanoate.
What is the SMILES notation for 1-(3-tricyclo[3.3.1.03,7]nonanyl)ethyl 2,2-dimethylbutanoate?
The canonical SMILES for 1-(3-tricyclo[3.3.1.03,7]nonanyl)ethyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC(C)C12CC3CC(CC1C3)C2.
What is the InChIKey of 1-(3-tricyclo[3.3.1.03,7]nonanyl)ethyl 2,2-dimethylbutanoate?
The InChIKey is FZGBWPOYWTUCKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O2/c1-5-16(3,4)15(18)19-11(2)17-9-12-6-13(10-17)8-14(17)7-12/h11-14H,5-10H2,1-4H3.
What are the key properties of 1-(3-tricyclo[3.3.1.03,7]nonanyl)ethyl 2,2-dimethylbutanoate?
1-(3-tricyclo[3.3.1.03,7]nonanyl)ethyl 2,2-dimethylbutanoate has a molecular weight of 264.41 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tricyclo[3.3.1.03,7]nonanyl)ethyl 2,2-dimethylbutanoate is sourced from PubChem (CID 22082296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).