(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

C86H102O16 — CID 165005117

IUPAC(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
SMILESCCC(C)(C)C(=O)OCCOc1cccc2c(O)cccc12.CCC(C)(C)C(=O)OCCc1cccc2c(O)cccc12.CCC(C)(C)C(=O)OCc1ccc2cc(O)ccc2c1.CCC(C)(C)C(=O)OCc1cccc2c(O)cccc12.CCC(C)(C)C(=O)Oc1ccc2cc(O)ccc2c1
InChIInChI=1S/C18H22O4.C18H22O3.2C17H20O3.C16H18O3/c1-4-18(2,3)17(20)22-12-11-21-16-10-6-7-13-14(16)8-5-9-15(13)19;1-4-18(2,3)17(20)21-12-11-13-7-5-9-15-14(13)8-6-10-16(15)19;1-4-17(2,3)16(19)20-11-12-7-5-9-14-13(12)8-6-10-15(14)18;1-4-17(2,3)16(19)20-11-12-5-6-14-10-15(18)8-7-13(14)9-12;1-4-16(2,3)15(18)19-14-8-6-11-9-13(17)7-5-12(11)10-14/h5-10,19H,4,11-12H2,1-3H3;5-10,19H,4,11-12H2,1-3H3;2*5-10,18H,4,11H2,1-3H3;5-10,17H,4H2,1-3H3
InChIKeyIVKCKEGOXIAVBU-UHFFFAOYSA-N
MW1391.75 g/mol
LogP19.91
Rot. Bonds22

About (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

(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 (PubChem CID 165005117) has the molecular formula C86H102O16 and a molecular weight of 1391.75 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID165005117
Molecular FormulaC86H102O16
Molecular Weight1391.75 g/mol
Exact Mass1390.72
IUPAC Name(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
SMILESCCC(C)(C)C(=O)OCCOc1cccc2c(O)cccc12.CCC(C)(C)C(=O)OCCc1cccc2c(O)cccc12.CCC(C)(C)C(=O)OCc1ccc2cc(O)ccc2c1.CCC(C)(C)C(=O)OCc1cccc2c(O)cccc12.CCC(C)(C)C(=O)Oc1ccc2cc(O)ccc2c1
InChIInChI=1S/C18H22O4.C18H22O3.2C17H20O3.C16H18O3/c1-4-18(2,3)17(20)22-12-11-21-16-10-6-7-13-14(16)8-5-9-15(13)19;1-4-18(2,3)17(20)21-12-11-13-7-5-9-15-14(13)8-6-10-16(15)19;1-4-17(2,3)16(19)20-11-12-7-5-9-14-13(12)8-6-10-15(14)18;1-4-17(2,3)16(19)20-11-12-5-6-14-10-15(18)8-7-13(14)9-12;1-4-16(2,3)15(18)19-14-8-6-11-9-13(17)7-5-12(11)10-14/h5-10,19H,4,11-12H2,1-3H3;5-10,19H,4,11-12H2,1-3H3;2*5-10,18H,4,11H2,1-3H3;5-10,17H,4H2,1-3H3
InChIKeyIVKCKEGOXIAVBU-UHFFFAOYSA-N
XLogP19.91
TPSA241.88 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds22
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001391.75
LogP ≤ 519.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (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 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
(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-(5-hydroxynaphthalen-1-yl)ethyl 2,2-dimethylpropanoate
CID 126487548
2-(5-hydroxynaphthalen-1-yl)ethyl 2-iodo-2-methylbutanoate
CID 134565439
(7-hydroxynaphthalen-1-yl) 2,2-dimethylbutanoate
CID 57120356
(6-hydroxynaphthalen-2-yl) 2,2-dimethylbutanoate;(6-hydroxynaphthalen-2-yl) 2-methylbutanoate
CID 161424798
[6-(propan-2-yloxycarbonyloxymethyl)naphthalen-2-yl]methyl 2,2-dimethylbutanoate
CID 123142257
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
[6-[2-oxo-2-(2,2,2-trifluoroethoxy)ethoxy]naphthalen-2-yl] 2,2-dimethylbutanoate;2,2,2-trifluoroethyl 2-[5-(2,2-dimethylbutanoylamino)naphthalen-1-yl]oxyacetate;2,2,2-trifluoroethyl 2-[6-(2,2-dimethylbutanoylamino)naphthalen-2-yl]oxyacetate
CID 159137567
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
[3-methyl-2-[2-[4-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-2-phenylmethoxyethyl]phenoxy]ethoxy]phenyl]methyl 2,2-dimethylbutanoate
CID 67756742
2-(dimethylamino)ethyl 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate
CID 160765535

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC(C)(C)C(=O)OCCOc1cccc2c(O)cccc12.CCC(C)(C)C(=O)OCCc1cccc2c(O)cccc12.CCC(C)(C)C(=O)OCc1ccc2cc(O)ccc2c1.CCC(C)(C)C(=O)OCc1cccc2c(O)cccc12.CCC(C)(C)C(=O)Oc1ccc2cc(O)ccc2c1.
What is the InChIKey of (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?
The InChIKey is IVKCKEGOXIAVBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O4.C18H22O3.2C17H20O3.C16H18O3/c1-4-18(2,3)17(20)22-12-11-21-16-10-6-7-13-14(16)8-5-9-15(13)19;1-4-18(2,3)17(20)21-12-11-13-7-5-9-15-14(13)8-6-10-16(15)19;1-4-17(2,3)16(19)20-11-12-7-5-9-14-13(12)8-6-10-15(14)18;1-4-17(2,3)16(19)20-11-12-5-6-14-10-15(18)8-7-13(14)9-12;1-4-16(2,3)15(18)19-14-8-6-11-9-13(17)7-5-12(11)10-14/h5-10,19H,4,11-12H2,1-3H3;5-10,19H,4,11-12H2,1-3H3;2*5-10,18H,4,11H2,1-3H3;5-10,17H,4H2,1-3H3.
What are the key properties of (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?
(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 has a molecular weight of 1391.75 g/mol, XLogP of 19.91, 22 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 165005117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).