(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

C93H102O18 — CID 160736408

IUPAC(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
SMILESCCC(C)(C)C(=O)Oc1ccc(O)c2ccccc12.CCC(C)(C)C(=O)Oc1ccc2cc(O)ccc2c1.CCC(C)(C)C(=O)Oc1cccc2c(O)cccc12.CCC(C)C(=O)Oc1ccc(O)c2ccccc12.CCC(C)C(=O)Oc1ccc2cc(O)ccc2c1.CCC(C)C(=O)Oc1cccc2c(O)cccc12
InChIInChI=1S/3C16H18O3.3C15H16O3/c1-4-16(2,3)15(18)19-14-10-6-7-11-12(14)8-5-9-13(11)17;1-4-16(2,3)15(18)19-14-8-6-11-9-13(17)7-5-12(11)10-14;1-4-16(2,3)15(18)19-14-10-9-13(17)11-7-5-6-8-12(11)14;1-3-10(2)15(17)18-14-9-5-6-11-12(14)7-4-8-13(11)16;1-3-10(2)15(17)18-14-7-5-11-8-13(16)6-4-12(11)9-14;1-3-10(2)15(17)18-14-9-8-13(16)11-6-4-5-7-12(11)14/h3*5-10,17H,4H2,1-3H3;3*4-10,16H,3H2,1-2H3
InChIKeyRUZWIMLVCZYETJ-UHFFFAOYSA-N
MW1507.82 g/mol
LogP22.15
Rot. Bonds18

About (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

(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 (PubChem CID 160736408) has the molecular formula C93H102O18 and a molecular weight of 1507.82 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID160736408
Molecular FormulaC93H102O18
Molecular Weight1507.82 g/mol
Exact Mass1506.71
IUPAC Name(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
SMILESCCC(C)(C)C(=O)Oc1ccc(O)c2ccccc12.CCC(C)(C)C(=O)Oc1ccc2cc(O)ccc2c1.CCC(C)(C)C(=O)Oc1cccc2c(O)cccc12.CCC(C)C(=O)Oc1ccc(O)c2ccccc12.CCC(C)C(=O)Oc1ccc2cc(O)ccc2c1.CCC(C)C(=O)Oc1cccc2c(O)cccc12
InChIInChI=1S/3C16H18O3.3C15H16O3/c1-4-16(2,3)15(18)19-14-10-6-7-11-12(14)8-5-9-13(11)17;1-4-16(2,3)15(18)19-14-8-6-11-9-13(17)7-5-12(11)10-14;1-4-16(2,3)15(18)19-14-10-9-13(17)11-7-5-6-8-12(11)14;1-3-10(2)15(17)18-14-9-5-6-11-12(14)7-4-8-13(11)16;1-3-10(2)15(17)18-14-7-5-11-8-13(16)6-4-12(11)9-14;1-3-10(2)15(17)18-14-9-8-13(16)11-6-4-5-7-12(11)14/h3*5-10,17H,4H2,1-3H3;3*4-10,16H,3H2,1-2H3
InChIKeyRUZWIMLVCZYETJ-UHFFFAOYSA-N
XLogP22.15
TPSA279.18 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds18
Heavy Atoms111
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001507.82
LogP ≤ 522.15
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(6-hydroxynaphthalen-2-yl) 2,2-dimethylbutanoate;(6-hydroxynaphthalen-2-yl) 2-methylbutanoate
CID 161424798
(7-hydroxynaphthalen-1-yl) 2,2-dimethylbutanoate
CID 57120356
(6-hydroxynaphthalen-2-yl) 2,2-dimethylbutanoate;2-(5-hydroxynaphthalen-1-yl)ethyl 2,2-dimethylbutanoate;(5-hydroxynaphthalen-1-yl)methyl 2,2-dimethylbutanoate;(6-hydroxynaphthalen-2-yl)methyl 2,2-dimethylbutanoate;2-(5-hydroxynaphthalen-1-yl)oxyethyl 2,2-dimethylbutanoate
CID 165005117
[5-(2,2-dimethylpropanoyloxy)-2-hydroxyphenyl] 2-methylbutanoate
CID 129105717
(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
anthracen-9-yl 2,2-dimethylbutanoate;1,2-dimethyl-1,2-dihydroacenaphthylene;ethane;naphthalen-2-yl 2-methylbutanoate;naphthalen-2-ylmethyl 2,2-dimethylbutanoate;(4-phenylphenyl) 2,2-dimethylbutanoate;(4-phenylphenyl) 2-methylbutanoate
CID 158649996
butan-2-ylbenzene;1-butan-2-ylnaphthalene;2-butan-2-ylnaphthalene;2-butan-2-ylphenol;3-butan-2-ylphenol;4-butan-2-ylphenol;ethane;methane;naphthalen-2-yl 2,2-dimethylbutanoate;phenyl 2,2-dimethylbutanoate
CID 158585618
[4-(2,2-dimethylbutanoyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;[4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium;[3,5-dimethyl-4-(2-methylbutanoyloxy)phenyl]-diphenylsulfanium;methane;[4-(2-methylbutanoyloxy)phenyl]-diphenylsulfanium
CID 159175649
[4-(3-methylpentan-3-yloxy)naphthalen-1-yl] 2,2-dimethylbutanoate
CID 89379419
(4-hydroxyphenyl) 2-methylbutanoate
CID 14573373
(4-hydroxynaphthalen-1-yl) 2-iodobutanoate
CID 126723618

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC(C)(C)C(=O)Oc1ccc(O)c2ccccc12.CCC(C)(C)C(=O)Oc1ccc2cc(O)ccc2c1.CCC(C)(C)C(=O)Oc1cccc2c(O)cccc12.CCC(C)C(=O)Oc1ccc(O)c2ccccc12.CCC(C)C(=O)Oc1ccc2cc(O)ccc2c1.CCC(C)C(=O)Oc1cccc2c(O)cccc12.
What is the InChIKey of (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?
The InChIKey is RUZWIMLVCZYETJ-UHFFFAOYSA-N. The full InChI is InChI=1S/3C16H18O3.3C15H16O3/c1-4-16(2,3)15(18)19-14-10-6-7-11-12(14)8-5-9-13(11)17;1-4-16(2,3)15(18)19-14-8-6-11-9-13(17)7-5-12(11)10-14;1-4-16(2,3)15(18)19-14-10-9-13(17)11-7-5-6-8-12(11)14;1-3-10(2)15(17)18-14-9-5-6-11-12(14)7-4-8-13(11)16;1-3-10(2)15(17)18-14-7-5-11-8-13(16)6-4-12(11)9-14;1-3-10(2)15(17)18-14-9-8-13(16)11-6-4-5-7-12(11)14/h3*5-10,17H,4H2,1-3H3;3*4-10,16H,3H2,1-2H3.
What are the key properties of (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?
(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 has a molecular weight of 1507.82 g/mol, XLogP of 22.15, 18 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 160736408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).