(5-hydroxy-7,8-dihydronaphthalen-1-yl) 2,2-dimethylbutanoate

C16H20O3 — CID 162510685

IUPAC(5-hydroxy-7,8-dihydronaphthalen-1-yl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)Oc1cccc2c1CCC=C2O
InChIInChI=1S/C16H20O3/c1-4-16(2,3)15(18)19-14-10-6-7-11-12(14)8-5-9-13(11)17/h6-7,9-10,17H,4-5,8H2,1-3H3
InChIKeyQHGJVBQRHYYWEX-UHFFFAOYSA-N
MW260.33 g/mol
LogP3.87
Rot. Bonds3

About (5-hydroxy-7,8-dihydronaphthalen-1-yl) 2,2-dimethylbutanoate

(5-hydroxy-7,8-dihydronaphthalen-1-yl) 2,2-dimethylbutanoate (PubChem CID 162510685) has the molecular formula C16H20O3 and a molecular weight of 260.33 g/mol. Its IUPAC name is (5-hydroxy-7,8-dihydronaphthalen-1-yl) 2,2-dimethylbutanoate.

Molecular Properties

Compound Name(5-hydroxy-7,8-dihydronaphthalen-1-yl) 2,2-dimethylbutanoate
PubChem CID162510685
Molecular FormulaC16H20O3
Molecular Weight260.33 g/mol
Exact Mass260.14
IUPAC Name(5-hydroxy-7,8-dihydronaphthalen-1-yl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)Oc1cccc2c1CCC=C2O
InChIInChI=1S/C16H20O3/c1-4-16(2,3)15(18)19-14-10-6-7-11-12(14)8-5-9-13(11)17/h6-7,9-10,17H,4-5,8H2,1-3H3
InChIKeyQHGJVBQRHYYWEX-UHFFFAOYSA-N
XLogP3.87
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-hydroxy-7,8-dihydronaphthalen-1-yl) 2,2-dimethylbutanoate?
The IUPAC name of (5-hydroxy-7,8-dihydronaphthalen-1-yl) 2,2-dimethylbutanoate (CID 162510685) is (5-hydroxy-7,8-dihydronaphthalen-1-yl) 2,2-dimethylbutanoate.
What is the SMILES notation for (5-hydroxy-7,8-dihydronaphthalen-1-yl) 2,2-dimethylbutanoate?
The canonical SMILES for (5-hydroxy-7,8-dihydronaphthalen-1-yl) 2,2-dimethylbutanoate is CCC(C)(C)C(=O)Oc1cccc2c1CCC=C2O.
What is the InChIKey of (5-hydroxy-7,8-dihydronaphthalen-1-yl) 2,2-dimethylbutanoate?
The InChIKey is QHGJVBQRHYYWEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O3/c1-4-16(2,3)15(18)19-14-10-6-7-11-12(14)8-5-9-13(11)17/h6-7,9-10,17H,4-5,8H2,1-3H3.
What are the key properties of (5-hydroxy-7,8-dihydronaphthalen-1-yl) 2,2-dimethylbutanoate?
(5-hydroxy-7,8-dihydronaphthalen-1-yl) 2,2-dimethylbutanoate has a molecular weight of 260.33 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-hydroxy-7,8-dihydronaphthalen-1-yl) 2,2-dimethylbutanoate is sourced from PubChem (CID 162510685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).