[1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yloxy)-3,3-dimethylbutyl] 2,2-dimethylbutanoate

C22H40O3 — CID 118200313

IUPAC[1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yloxy)-3,3-dimethylbutyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC(CC(C)(C)C)OC1CCC2CCCCC2C1
InChIInChI=1S/C22H40O3/c1-7-22(5,6)20(23)25-19(15-21(2,3)4)24-18-13-12-16-10-8-9-11-17(16)14-18/h16-19H,7-15H2,1-6H3
InChIKeyGVGHVTFBGZFXLW-UHFFFAOYSA-N
MW352.56 g/mol
LogP6.10
Rot. Bonds6

About [1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yloxy)-3,3-dimethylbutyl] 2,2-dimethylbutanoate

[1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yloxy)-3,3-dimethylbutyl] 2,2-dimethylbutanoate (PubChem CID 118200313) has the molecular formula C22H40O3 and a molecular weight of 352.56 g/mol. Its IUPAC name is [1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yloxy)-3,3-dimethylbutyl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yloxy)-3,3-dimethylbutyl] 2,2-dimethylbutanoate
PubChem CID118200313
Molecular FormulaC22H40O3
Molecular Weight352.56 g/mol
Exact Mass352.30
IUPAC Name[1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yloxy)-3,3-dimethylbutyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC(CC(C)(C)C)OC1CCC2CCCCC2C1
InChIInChI=1S/C22H40O3/c1-7-22(5,6)20(23)25-19(15-21(2,3)4)24-18-13-12-16-10-8-9-11-17(16)14-18/h16-19H,7-15H2,1-6H3
InChIKeyGVGHVTFBGZFXLW-UHFFFAOYSA-N
XLogP6.10
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.56
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yloxy)-3,3-dimethylbutyl] 2,2-dimethylbutanoate?
The IUPAC name of [1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yloxy)-3,3-dimethylbutyl] 2,2-dimethylbutanoate (CID 118200313) is [1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yloxy)-3,3-dimethylbutyl] 2,2-dimethylbutanoate.
What is the SMILES notation for [1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yloxy)-3,3-dimethylbutyl] 2,2-dimethylbutanoate?
The canonical SMILES for [1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yloxy)-3,3-dimethylbutyl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC(CC(C)(C)C)OC1CCC2CCCCC2C1.
What is the InChIKey of [1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yloxy)-3,3-dimethylbutyl] 2,2-dimethylbutanoate?
The InChIKey is GVGHVTFBGZFXLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40O3/c1-7-22(5,6)20(23)25-19(15-21(2,3)4)24-18-13-12-16-10-8-9-11-17(16)14-18/h16-19H,7-15H2,1-6H3.
What are the key properties of [1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yloxy)-3,3-dimethylbutyl] 2,2-dimethylbutanoate?
[1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yloxy)-3,3-dimethylbutyl] 2,2-dimethylbutanoate has a molecular weight of 352.56 g/mol, XLogP of 6.10, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yloxy)-3,3-dimethylbutyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 118200313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).