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

C17H26O3 — CID 20678452

IUPAC(3-hydroxy-7,8-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl) 2-methylbutanoate
SMILESCCC(C)C(=O)OC1CC(O)C=C2C=CC(C)C(C)C21
InChIInChI=1S/C17H26O3/c1-5-10(2)17(19)20-15-9-14(18)8-13-7-6-11(3)12(4)16(13)15/h6-8,10-12,14-16,18H,5,9H2,1-4H3
InChIKeyXGUGCRWHRSBPPF-UHFFFAOYSA-N
MW278.39 g/mol
LogP3.09
Rot. Bonds3

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

(3-hydroxy-7,8-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl) 2-methylbutanoate (PubChem CID 20678452) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is (3-hydroxy-7,8-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl) 2-methylbutanoate.

Molecular Properties

Compound Name(3-hydroxy-7,8-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl) 2-methylbutanoate
PubChem CID20678452
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name(3-hydroxy-7,8-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl) 2-methylbutanoate
SMILESCCC(C)C(=O)OC1CC(O)C=C2C=CC(C)C(C)C21
InChIInChI=1S/C17H26O3/c1-5-10(2)17(19)20-15-9-14(18)8-13-7-6-11(3)12(4)16(13)15/h6-8,10-12,14-16,18H,5,9H2,1-4H3
InChIKeyXGUGCRWHRSBPPF-UHFFFAOYSA-N
XLogP3.09
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-7,8-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl) 2-methylbutanoate?
The IUPAC name of (3-hydroxy-7,8-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl) 2-methylbutanoate (CID 20678452) is (3-hydroxy-7,8-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl) 2-methylbutanoate.
What is the SMILES notation for (3-hydroxy-7,8-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl) 2-methylbutanoate?
The canonical SMILES for (3-hydroxy-7,8-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl) 2-methylbutanoate is CCC(C)C(=O)OC1CC(O)C=C2C=CC(C)C(C)C21.
What is the InChIKey of (3-hydroxy-7,8-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl) 2-methylbutanoate?
The InChIKey is XGUGCRWHRSBPPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O3/c1-5-10(2)17(19)20-15-9-14(18)8-13-7-6-11(3)12(4)16(13)15/h6-8,10-12,14-16,18H,5,9H2,1-4H3.
What are the key properties of (3-hydroxy-7,8-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl) 2-methylbutanoate?
(3-hydroxy-7,8-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl) 2-methylbutanoate has a molecular weight of 278.39 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-7,8-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl) 2-methylbutanoate is sourced from PubChem (CID 20678452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).