(7-hydroxynaphthalen-1-yl) 2,2-dimethylbutanoate

C16H18O3 — CID 57120356

IUPAC(7-hydroxynaphthalen-1-yl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)Oc1cccc2ccc(O)cc12
InChIInChI=1S/C16H18O3/c1-4-16(2,3)15(18)19-14-7-5-6-11-8-9-12(17)10-13(11)14/h5-10,17H,4H2,1-3H3
InChIKeyZLCXMMIMXBXTRP-UHFFFAOYSA-N
MW258.32 g/mol
LogP3.89
Rot. Bonds3

About (7-hydroxynaphthalen-1-yl) 2,2-dimethylbutanoate

(7-hydroxynaphthalen-1-yl) 2,2-dimethylbutanoate (PubChem CID 57120356) has the molecular formula C16H18O3 and a molecular weight of 258.32 g/mol. Its IUPAC name is (7-hydroxynaphthalen-1-yl) 2,2-dimethylbutanoate.

Molecular Properties

Compound Name(7-hydroxynaphthalen-1-yl) 2,2-dimethylbutanoate
PubChem CID57120356
Molecular FormulaC16H18O3
Molecular Weight258.32 g/mol
Exact Mass258.13
IUPAC Name(7-hydroxynaphthalen-1-yl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)Oc1cccc2ccc(O)cc12
InChIInChI=1S/C16H18O3/c1-4-16(2,3)15(18)19-14-7-5-6-11-8-9-12(17)10-13(11)14/h5-10,17H,4H2,1-3H3
InChIKeyZLCXMMIMXBXTRP-UHFFFAOYSA-N
XLogP3.89
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(7-hydroxynaphthalen-1-yl) acetate
CID 130034551
(3,4-dihydroxyphenyl) 2,2-dimethylbutanoate;(4-hydroxynaphthalen-1-yl) 2,2-dimethylbutanoate;(5-hydroxynaphthalen-1-yl) 2,2-dimethylbutanoate;(5-hydroxynaphthalen-2-yl) 2,2-dimethylbutanoate;(6-hydroxynaphthalen-2-yl) 2,2-dimethylbutanoate
CID 158346273
(7-hydroxynaphthalen-1-yl) 2-methylprop-2-enoate;yttrium
CID 59524574
(4-hydroxynaphthalen-1-yl) 2,2-dimethylbutanoate;(5-hydroxynaphthalen-1-yl) 2,2-dimethylbutanoate;(6-hydroxynaphthalen-2-yl) 2,2-dimethylbutanoate;(4-hydroxynaphthalen-1-yl) 2-methylbutanoate;(5-hydroxynaphthalen-1-yl) 2-methylbutanoate;(6-hydroxynaphthalen-2-yl) 2-methylbutanoate
CID 160736408
(2-ethylphenyl) 2,2-dimethylbutanoate
CID 174752063
[4-(3-methylpentan-3-yloxy)naphthalen-1-yl] 2,2-dimethylbutanoate
CID 89379419
(6-hydroxynaphthalen-2-yl) 2,2-dimethylbutanoate;(6-hydroxynaphthalen-2-yl) 2-methylbutanoate
CID 161424798
(4,6-dihydroxynaphthalen-1-yl) 2,2-dimethylbutanoate;(6,7-dihydroxynaphthalen-2-yl) 2,2-dimethylbutanoate;(3,4-dihydroxyphenyl) 2,2-dimethylbutanoate;(3,5-dihydroxyphenyl) 2,2-dimethylbutanoate;6-(2-methylbutan-2-yl)anthracene-2,3-diol
CID 159525007
(3,6,7,10,11-pentaacetyloxytriphenylen-2-yl) 2,2-dimethylbutanoate
CID 54509493
(3-chlorophenyl) 2,2-dimethylbutanoate
CID 174788639
(7-hydroxynaphthalen-1-yl) dihydrogen phosphate
CID 153322561
naphthalen-1-yl 2-amino-2-methylpropanoate
CID 70178534

Frequently Asked Questions

What is the IUPAC name of (7-hydroxynaphthalen-1-yl) 2,2-dimethylbutanoate?
The IUPAC name of (7-hydroxynaphthalen-1-yl) 2,2-dimethylbutanoate (CID 57120356) is (7-hydroxynaphthalen-1-yl) 2,2-dimethylbutanoate.
What is the SMILES notation for (7-hydroxynaphthalen-1-yl) 2,2-dimethylbutanoate?
The canonical SMILES for (7-hydroxynaphthalen-1-yl) 2,2-dimethylbutanoate is CCC(C)(C)C(=O)Oc1cccc2ccc(O)cc12.
What is the InChIKey of (7-hydroxynaphthalen-1-yl) 2,2-dimethylbutanoate?
The InChIKey is ZLCXMMIMXBXTRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O3/c1-4-16(2,3)15(18)19-14-7-5-6-11-8-9-12(17)10-13(11)14/h5-10,17H,4H2,1-3H3.
What are the key properties of (7-hydroxynaphthalen-1-yl) 2,2-dimethylbutanoate?
(7-hydroxynaphthalen-1-yl) 2,2-dimethylbutanoate has a molecular weight of 258.32 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7-hydroxynaphthalen-1-yl) 2,2-dimethylbutanoate is sourced from PubChem (CID 57120356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).