(8-ethyl-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl) 2,2-dimethylbutanoate

C20H32O2 — CID 23499832

IUPAC(8-ethyl-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl) 2,2-dimethylbutanoate
SMILESCCC1C(C)C=CC2=CC(C)CC(OC(=O)C(C)(C)CC)C21
InChIInChI=1S/C20H32O2/c1-7-16-14(4)9-10-15-11-13(3)12-17(18(15)16)22-19(21)20(5,6)8-2/h9-11,13-14,16-18H,7-8,12H2,1-6H3
InChIKeyWQQAOQFNQREXCR-UHFFFAOYSA-N
MW304.47 g/mol
LogP5.15
Rot. Bonds4

About (8-ethyl-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl) 2,2-dimethylbutanoate

(8-ethyl-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl) 2,2-dimethylbutanoate (PubChem CID 23499832) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is (8-ethyl-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl) 2,2-dimethylbutanoate.

Molecular Properties

Compound Name(8-ethyl-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl) 2,2-dimethylbutanoate
PubChem CID23499832
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Name(8-ethyl-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl) 2,2-dimethylbutanoate
SMILESCCC1C(C)C=CC2=CC(C)CC(OC(=O)C(C)(C)CC)C21
InChIInChI=1S/C20H32O2/c1-7-16-14(4)9-10-15-11-13(3)12-17(18(15)16)22-19(21)20(5,6)8-2/h9-11,13-14,16-18H,7-8,12H2,1-6H3
InChIKeyWQQAOQFNQREXCR-UHFFFAOYSA-N
XLogP5.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.47
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (8-ethyl-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl) 2,2-dimethylbutanoate?
The IUPAC name of (8-ethyl-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl) 2,2-dimethylbutanoate (CID 23499832) is (8-ethyl-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl) 2,2-dimethylbutanoate.
What is the SMILES notation for (8-ethyl-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl) 2,2-dimethylbutanoate?
The canonical SMILES for (8-ethyl-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl) 2,2-dimethylbutanoate is CCC1C(C)C=CC2=CC(C)CC(OC(=O)C(C)(C)CC)C21.
What is the InChIKey of (8-ethyl-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl) 2,2-dimethylbutanoate?
The InChIKey is WQQAOQFNQREXCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O2/c1-7-16-14(4)9-10-15-11-13(3)12-17(18(15)16)22-19(21)20(5,6)8-2/h9-11,13-14,16-18H,7-8,12H2,1-6H3.
What are the key properties of (8-ethyl-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl) 2,2-dimethylbutanoate?
(8-ethyl-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl) 2,2-dimethylbutanoate has a molecular weight of 304.47 g/mol, XLogP of 5.15, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8-ethyl-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl) 2,2-dimethylbutanoate is sourced from PubChem (CID 23499832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).