(3,6,8,8-tetramethyl-1,2,3,3a,4,5,7,8a-octahydroazulen-6-yl) 2,2-dimethylbutanoate

C20H36O2 — CID 58895601

IUPAC(3,6,8,8-tetramethyl-1,2,3,3a,4,5,7,8a-octahydroazulen-6-yl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1(C)CCC2C(C)CCC2C(C)(C)C1
InChIInChI=1S/C20H36O2/c1-8-18(3,4)17(21)22-20(7)12-11-15-14(2)9-10-16(15)19(5,6)13-20/h14-16H,8-13H2,1-7H3
InChIKeySCHBDJZNMBKXQD-UHFFFAOYSA-N
MW308.51 g/mol
LogP5.60
Rot. Bonds3

About (3,6,8,8-tetramethyl-1,2,3,3a,4,5,7,8a-octahydroazulen-6-yl) 2,2-dimethylbutanoate

(3,6,8,8-tetramethyl-1,2,3,3a,4,5,7,8a-octahydroazulen-6-yl) 2,2-dimethylbutanoate (PubChem CID 58895601) has the molecular formula C20H36O2 and a molecular weight of 308.51 g/mol. Its IUPAC name is (3,6,8,8-tetramethyl-1,2,3,3a,4,5,7,8a-octahydroazulen-6-yl) 2,2-dimethylbutanoate.

Molecular Properties

Compound Name(3,6,8,8-tetramethyl-1,2,3,3a,4,5,7,8a-octahydroazulen-6-yl) 2,2-dimethylbutanoate
PubChem CID58895601
Molecular FormulaC20H36O2
Molecular Weight308.51 g/mol
Exact Mass308.27
IUPAC Name(3,6,8,8-tetramethyl-1,2,3,3a,4,5,7,8a-octahydroazulen-6-yl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1(C)CCC2C(C)CCC2C(C)(C)C1
InChIInChI=1S/C20H36O2/c1-8-18(3,4)17(21)22-20(7)12-11-15-14(2)9-10-16(15)19(5,6)13-20/h14-16H,8-13H2,1-7H3
InChIKeySCHBDJZNMBKXQD-UHFFFAOYSA-N
XLogP5.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.51
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3,6,8,8-tetramethyl-1,2,3,3a,4,5,7,8a-octahydroazulen-6-yl) 2,2-dimethylbutanoate 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 (3,6,8,8-tetramethyl-1,2,3,3a,4,5,7,8a-octahydroazulen-6-yl) 2,2-dimethylbutanoate?
The IUPAC name of (3,6,8,8-tetramethyl-1,2,3,3a,4,5,7,8a-octahydroazulen-6-yl) 2,2-dimethylbutanoate (CID 58895601) is (3,6,8,8-tetramethyl-1,2,3,3a,4,5,7,8a-octahydroazulen-6-yl) 2,2-dimethylbutanoate.
What is the SMILES notation for (3,6,8,8-tetramethyl-1,2,3,3a,4,5,7,8a-octahydroazulen-6-yl) 2,2-dimethylbutanoate?
The canonical SMILES for (3,6,8,8-tetramethyl-1,2,3,3a,4,5,7,8a-octahydroazulen-6-yl) 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1(C)CCC2C(C)CCC2C(C)(C)C1.
What is the InChIKey of (3,6,8,8-tetramethyl-1,2,3,3a,4,5,7,8a-octahydroazulen-6-yl) 2,2-dimethylbutanoate?
The InChIKey is SCHBDJZNMBKXQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O2/c1-8-18(3,4)17(21)22-20(7)12-11-15-14(2)9-10-16(15)19(5,6)13-20/h14-16H,8-13H2,1-7H3.
What are the key properties of (3,6,8,8-tetramethyl-1,2,3,3a,4,5,7,8a-octahydroazulen-6-yl) 2,2-dimethylbutanoate?
(3,6,8,8-tetramethyl-1,2,3,3a,4,5,7,8a-octahydroazulen-6-yl) 2,2-dimethylbutanoate has a molecular weight of 308.51 g/mol, XLogP of 5.60, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,6,8,8-tetramethyl-1,2,3,3a,4,5,7,8a-octahydroazulen-6-yl) 2,2-dimethylbutanoate is sourced from PubChem (CID 58895601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).