(6-ethyl-7-methyl-6-tricyclo[3.3.1.01,3]nonanyl) 2-ethyl-2,4,4-trimethylpentanoate

C22H38O2 — CID 90934030

IUPAC(6-ethyl-7-methyl-6-tricyclo[3.3.1.01,3]nonanyl) 2-ethyl-2,4,4-trimethylpentanoate
SMILESCCC(C)(CC(C)(C)C)C(=O)OC1(CC)C(C)CC23CC2CC1C3
InChIInChI=1S/C22H38O2/c1-8-20(7,14-19(4,5)6)18(23)24-22(9-2)15(3)11-21-12-16(21)10-17(22)13-21/h15-17H,8-14H2,1-7H3
InChIKeyWUUBHSMMQZIZFI-UHFFFAOYSA-N
MW334.54 g/mol
LogP5.99
Rot. Bonds5

About (6-ethyl-7-methyl-6-tricyclo[3.3.1.01,3]nonanyl) 2-ethyl-2,4,4-trimethylpentanoate

(6-ethyl-7-methyl-6-tricyclo[3.3.1.01,3]nonanyl) 2-ethyl-2,4,4-trimethylpentanoate (PubChem CID 90934030) has the molecular formula C22H38O2 and a molecular weight of 334.54 g/mol. Its IUPAC name is (6-ethyl-7-methyl-6-tricyclo[3.3.1.01,3]nonanyl) 2-ethyl-2,4,4-trimethylpentanoate.

Molecular Properties

Compound Name(6-ethyl-7-methyl-6-tricyclo[3.3.1.01,3]nonanyl) 2-ethyl-2,4,4-trimethylpentanoate
PubChem CID90934030
Molecular FormulaC22H38O2
Molecular Weight334.54 g/mol
Exact Mass334.29
IUPAC Name(6-ethyl-7-methyl-6-tricyclo[3.3.1.01,3]nonanyl) 2-ethyl-2,4,4-trimethylpentanoate
SMILESCCC(C)(CC(C)(C)C)C(=O)OC1(CC)C(C)CC23CC2CC1C3
InChIInChI=1S/C22H38O2/c1-8-20(7,14-19(4,5)6)18(23)24-22(9-2)15(3)11-21-12-16(21)10-17(22)13-21/h15-17H,8-14H2,1-7H3
InChIKeyWUUBHSMMQZIZFI-UHFFFAOYSA-N
XLogP5.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.54
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (6-ethyl-7-methyl-6-tricyclo[3.3.1.01,3]nonanyl) 2-ethyl-2,4,4-trimethylpentanoate 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 (6-ethyl-7-methyl-6-tricyclo[3.3.1.01,3]nonanyl) 2-ethyl-2,4,4-trimethylpentanoate?
The IUPAC name of (6-ethyl-7-methyl-6-tricyclo[3.3.1.01,3]nonanyl) 2-ethyl-2,4,4-trimethylpentanoate (CID 90934030) is (6-ethyl-7-methyl-6-tricyclo[3.3.1.01,3]nonanyl) 2-ethyl-2,4,4-trimethylpentanoate.
What is the SMILES notation for (6-ethyl-7-methyl-6-tricyclo[3.3.1.01,3]nonanyl) 2-ethyl-2,4,4-trimethylpentanoate?
The canonical SMILES for (6-ethyl-7-methyl-6-tricyclo[3.3.1.01,3]nonanyl) 2-ethyl-2,4,4-trimethylpentanoate is CCC(C)(CC(C)(C)C)C(=O)OC1(CC)C(C)CC23CC2CC1C3.
What is the InChIKey of (6-ethyl-7-methyl-6-tricyclo[3.3.1.01,3]nonanyl) 2-ethyl-2,4,4-trimethylpentanoate?
The InChIKey is WUUBHSMMQZIZFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O2/c1-8-20(7,14-19(4,5)6)18(23)24-22(9-2)15(3)11-21-12-16(21)10-17(22)13-21/h15-17H,8-14H2,1-7H3.
What are the key properties of (6-ethyl-7-methyl-6-tricyclo[3.3.1.01,3]nonanyl) 2-ethyl-2,4,4-trimethylpentanoate?
(6-ethyl-7-methyl-6-tricyclo[3.3.1.01,3]nonanyl) 2-ethyl-2,4,4-trimethylpentanoate has a molecular weight of 334.54 g/mol, XLogP of 5.99, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6-ethyl-7-methyl-6-tricyclo[3.3.1.01,3]nonanyl) 2-ethyl-2,4,4-trimethylpentanoate is sourced from PubChem (CID 90934030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).