(7,8-dimethyl-6-oxo-2,3,4,7,8,8a-hexahydro-1H-naphthalen-1-yl) 2-methylbutanoate

C17H26O3 — CID 123545232

IUPAC(7,8-dimethyl-6-oxo-2,3,4,7,8,8a-hexahydro-1H-naphthalen-1-yl) 2-methylbutanoate
SMILESCCC(C)C(=O)OC1CCCC2=CC(=O)C(C)C(C)C21
InChIInChI=1S/C17H26O3/c1-5-10(2)17(19)20-15-8-6-7-13-9-14(18)11(3)12(4)16(13)15/h9-12,15-16H,5-8H2,1-4H3
InChIKeyABBOKZMKQHFWSL-UHFFFAOYSA-N
MW278.39 g/mol
LogP3.53
Rot. Bonds3

About (7,8-dimethyl-6-oxo-2,3,4,7,8,8a-hexahydro-1H-naphthalen-1-yl) 2-methylbutanoate

(7,8-dimethyl-6-oxo-2,3,4,7,8,8a-hexahydro-1H-naphthalen-1-yl) 2-methylbutanoate (PubChem CID 123545232) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is (7,8-dimethyl-6-oxo-2,3,4,7,8,8a-hexahydro-1H-naphthalen-1-yl) 2-methylbutanoate.

Molecular Properties

Compound Name(7,8-dimethyl-6-oxo-2,3,4,7,8,8a-hexahydro-1H-naphthalen-1-yl) 2-methylbutanoate
PubChem CID123545232
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name(7,8-dimethyl-6-oxo-2,3,4,7,8,8a-hexahydro-1H-naphthalen-1-yl) 2-methylbutanoate
SMILESCCC(C)C(=O)OC1CCCC2=CC(=O)C(C)C(C)C21
InChIInChI=1S/C17H26O3/c1-5-10(2)17(19)20-15-8-6-7-13-9-14(18)11(3)12(4)16(13)15/h9-12,15-16H,5-8H2,1-4H3
InChIKeyABBOKZMKQHFWSL-UHFFFAOYSA-N
XLogP3.53
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (7,8-dimethyl-6-oxo-2,3,4,7,8,8a-hexahydro-1H-naphthalen-1-yl) 2-methylbutanoate?
The IUPAC name of (7,8-dimethyl-6-oxo-2,3,4,7,8,8a-hexahydro-1H-naphthalen-1-yl) 2-methylbutanoate (CID 123545232) is (7,8-dimethyl-6-oxo-2,3,4,7,8,8a-hexahydro-1H-naphthalen-1-yl) 2-methylbutanoate.
What is the SMILES notation for (7,8-dimethyl-6-oxo-2,3,4,7,8,8a-hexahydro-1H-naphthalen-1-yl) 2-methylbutanoate?
The canonical SMILES for (7,8-dimethyl-6-oxo-2,3,4,7,8,8a-hexahydro-1H-naphthalen-1-yl) 2-methylbutanoate is CCC(C)C(=O)OC1CCCC2=CC(=O)C(C)C(C)C21.
What is the InChIKey of (7,8-dimethyl-6-oxo-2,3,4,7,8,8a-hexahydro-1H-naphthalen-1-yl) 2-methylbutanoate?
The InChIKey is ABBOKZMKQHFWSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O3/c1-5-10(2)17(19)20-15-8-6-7-13-9-14(18)11(3)12(4)16(13)15/h9-12,15-16H,5-8H2,1-4H3.
What are the key properties of (7,8-dimethyl-6-oxo-2,3,4,7,8,8a-hexahydro-1H-naphthalen-1-yl) 2-methylbutanoate?
(7,8-dimethyl-6-oxo-2,3,4,7,8,8a-hexahydro-1H-naphthalen-1-yl) 2-methylbutanoate has a molecular weight of 278.39 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7,8-dimethyl-6-oxo-2,3,4,7,8,8a-hexahydro-1H-naphthalen-1-yl) 2-methylbutanoate is sourced from PubChem (CID 123545232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).