(8-tert-butyl-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl) 2-methylbutanoate

C21H34O2 — CID 20805099

IUPAC(8-tert-butyl-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl) 2-methylbutanoate
SMILESCCC(C)C(=O)OC1CC(C)C=C2C=CC(C)C(C(C)(C)C)C21
InChIInChI=1S/C21H34O2/c1-8-14(3)20(22)23-17-12-13(2)11-16-10-9-15(4)19(18(16)17)21(5,6)7/h9-11,13-15,17-19H,8,12H2,1-7H3
InChIKeyKXCAPVMISMQWPW-UHFFFAOYSA-N
MW318.50 g/mol
LogP5.39
Rot. Bonds3

About (8-tert-butyl-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl) 2-methylbutanoate

(8-tert-butyl-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl) 2-methylbutanoate (PubChem CID 20805099) has the molecular formula C21H34O2 and a molecular weight of 318.50 g/mol. Its IUPAC name is (8-tert-butyl-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl) 2-methylbutanoate.

Molecular Properties

Compound Name(8-tert-butyl-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl) 2-methylbutanoate
PubChem CID20805099
Molecular FormulaC21H34O2
Molecular Weight318.50 g/mol
Exact Mass318.26
IUPAC Name(8-tert-butyl-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl) 2-methylbutanoate
SMILESCCC(C)C(=O)OC1CC(C)C=C2C=CC(C)C(C(C)(C)C)C21
InChIInChI=1S/C21H34O2/c1-8-14(3)20(22)23-17-12-13(2)11-16-10-9-15(4)19(18(16)17)21(5,6)7/h9-11,13-15,17-19H,8,12H2,1-7H3
InChIKeyKXCAPVMISMQWPW-UHFFFAOYSA-N
XLogP5.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.50
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (8-tert-butyl-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl) 2-methylbutanoate?
The IUPAC name of (8-tert-butyl-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl) 2-methylbutanoate (CID 20805099) is (8-tert-butyl-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl) 2-methylbutanoate.
What is the SMILES notation for (8-tert-butyl-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl) 2-methylbutanoate?
The canonical SMILES for (8-tert-butyl-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl) 2-methylbutanoate is CCC(C)C(=O)OC1CC(C)C=C2C=CC(C)C(C(C)(C)C)C21.
What is the InChIKey of (8-tert-butyl-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl) 2-methylbutanoate?
The InChIKey is KXCAPVMISMQWPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O2/c1-8-14(3)20(22)23-17-12-13(2)11-16-10-9-15(4)19(18(16)17)21(5,6)7/h9-11,13-15,17-19H,8,12H2,1-7H3.
What are the key properties of (8-tert-butyl-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl) 2-methylbutanoate?
(8-tert-butyl-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl) 2-methylbutanoate has a molecular weight of 318.50 g/mol, XLogP of 5.39, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8-tert-butyl-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl) 2-methylbutanoate is sourced from PubChem (CID 20805099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).