(8a-ethyl-1,4,4,6-tetramethyl-2,3,3a,5,7,8-hexahydro-1H-azulen-6-yl) 2,2-dimethylbutanoate

C22H40O2 — CID 58527740

IUPAC(8a-ethyl-1,4,4,6-tetramethyl-2,3,3a,5,7,8-hexahydro-1H-azulen-6-yl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1(C)CCC2(CC)C(C)CCC2C(C)(C)C1
InChIInChI=1S/C22H40O2/c1-9-19(4,5)18(23)24-21(8)13-14-22(10-2)16(3)11-12-17(22)20(6,7)15-21/h16-17H,9-15H2,1-8H3
InChIKeyXEUUHSNXVSJOFP-UHFFFAOYSA-N
MW336.56 g/mol
LogP6.38
Rot. Bonds4

About (8a-ethyl-1,4,4,6-tetramethyl-2,3,3a,5,7,8-hexahydro-1H-azulen-6-yl) 2,2-dimethylbutanoate

(8a-ethyl-1,4,4,6-tetramethyl-2,3,3a,5,7,8-hexahydro-1H-azulen-6-yl) 2,2-dimethylbutanoate (PubChem CID 58527740) has the molecular formula C22H40O2 and a molecular weight of 336.56 g/mol. Its IUPAC name is (8a-ethyl-1,4,4,6-tetramethyl-2,3,3a,5,7,8-hexahydro-1H-azulen-6-yl) 2,2-dimethylbutanoate.

Molecular Properties

Compound Name(8a-ethyl-1,4,4,6-tetramethyl-2,3,3a,5,7,8-hexahydro-1H-azulen-6-yl) 2,2-dimethylbutanoate
PubChem CID58527740
Molecular FormulaC22H40O2
Molecular Weight336.56 g/mol
Exact Mass336.30
IUPAC Name(8a-ethyl-1,4,4,6-tetramethyl-2,3,3a,5,7,8-hexahydro-1H-azulen-6-yl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1(C)CCC2(CC)C(C)CCC2C(C)(C)C1
InChIInChI=1S/C22H40O2/c1-9-19(4,5)18(23)24-21(8)13-14-22(10-2)16(3)11-12-17(22)20(6,7)15-21/h16-17H,9-15H2,1-8H3
InChIKeyXEUUHSNXVSJOFP-UHFFFAOYSA-N
XLogP6.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.56
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (8a-ethyl-1,4,4,6-tetramethyl-2,3,3a,5,7,8-hexahydro-1H-azulen-6-yl) 2,2-dimethylbutanoate?
The IUPAC name of (8a-ethyl-1,4,4,6-tetramethyl-2,3,3a,5,7,8-hexahydro-1H-azulen-6-yl) 2,2-dimethylbutanoate (CID 58527740) is (8a-ethyl-1,4,4,6-tetramethyl-2,3,3a,5,7,8-hexahydro-1H-azulen-6-yl) 2,2-dimethylbutanoate.
What is the SMILES notation for (8a-ethyl-1,4,4,6-tetramethyl-2,3,3a,5,7,8-hexahydro-1H-azulen-6-yl) 2,2-dimethylbutanoate?
The canonical SMILES for (8a-ethyl-1,4,4,6-tetramethyl-2,3,3a,5,7,8-hexahydro-1H-azulen-6-yl) 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1(C)CCC2(CC)C(C)CCC2C(C)(C)C1.
What is the InChIKey of (8a-ethyl-1,4,4,6-tetramethyl-2,3,3a,5,7,8-hexahydro-1H-azulen-6-yl) 2,2-dimethylbutanoate?
The InChIKey is XEUUHSNXVSJOFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40O2/c1-9-19(4,5)18(23)24-21(8)13-14-22(10-2)16(3)11-12-17(22)20(6,7)15-21/h16-17H,9-15H2,1-8H3.
What are the key properties of (8a-ethyl-1,4,4,6-tetramethyl-2,3,3a,5,7,8-hexahydro-1H-azulen-6-yl) 2,2-dimethylbutanoate?
(8a-ethyl-1,4,4,6-tetramethyl-2,3,3a,5,7,8-hexahydro-1H-azulen-6-yl) 2,2-dimethylbutanoate has a molecular weight of 336.56 g/mol, XLogP of 6.38, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8a-ethyl-1,4,4,6-tetramethyl-2,3,3a,5,7,8-hexahydro-1H-azulen-6-yl) 2,2-dimethylbutanoate is sourced from PubChem (CID 58527740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).