(6-hydroxynaphthalen-2-yl) 2,2-dimethylbutanoate;(6-hydroxynaphthalen-2-yl) 2-methylbutanoate

C31H34O6 — CID 161424798

IUPAC(6-hydroxynaphthalen-2-yl) 2,2-dimethylbutanoate;(6-hydroxynaphthalen-2-yl) 2-methylbutanoate
SMILESCCC(C)(C)C(=O)Oc1ccc2cc(O)ccc2c1.CCC(C)C(=O)Oc1ccc2cc(O)ccc2c1
InChIInChI=1S/C16H18O3.C15H16O3/c1-4-16(2,3)15(18)19-14-8-6-11-9-13(17)7-5-12(11)10-14;1-3-10(2)15(17)18-14-7-5-11-8-13(16)6-4-12(11)9-14/h5-10,17H,4H2,1-3H3;4-10,16H,3H2,1-2H3
InChIKeyVXFHMPADDFCWSB-UHFFFAOYSA-N
MW502.61 g/mol
LogP7.38
Rot. Bonds6

About (6-hydroxynaphthalen-2-yl) 2,2-dimethylbutanoate;(6-hydroxynaphthalen-2-yl) 2-methylbutanoate

(6-hydroxynaphthalen-2-yl) 2,2-dimethylbutanoate;(6-hydroxynaphthalen-2-yl) 2-methylbutanoate (PubChem CID 161424798) has the molecular formula C31H34O6 and a molecular weight of 502.61 g/mol. Its IUPAC name is (6-hydroxynaphthalen-2-yl) 2,2-dimethylbutanoate;(6-hydroxynaphthalen-2-yl) 2-methylbutanoate.

Molecular Properties

Compound Name(6-hydroxynaphthalen-2-yl) 2,2-dimethylbutanoate;(6-hydroxynaphthalen-2-yl) 2-methylbutanoate
PubChem CID161424798
Molecular FormulaC31H34O6
Molecular Weight502.61 g/mol
Exact Mass502.24
IUPAC Name(6-hydroxynaphthalen-2-yl) 2,2-dimethylbutanoate;(6-hydroxynaphthalen-2-yl) 2-methylbutanoate
SMILESCCC(C)(C)C(=O)Oc1ccc2cc(O)ccc2c1.CCC(C)C(=O)Oc1ccc2cc(O)ccc2c1
InChIInChI=1S/C16H18O3.C15H16O3/c1-4-16(2,3)15(18)19-14-8-6-11-9-13(17)7-5-12(11)10-14;1-3-10(2)15(17)18-14-7-5-11-8-13(16)6-4-12(11)9-14/h5-10,17H,4H2,1-3H3;4-10,16H,3H2,1-2H3
InChIKeyVXFHMPADDFCWSB-UHFFFAOYSA-N
XLogP7.38
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.61
LogP ≤ 57.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(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
(4-hydroxyphenyl) 2-methylbutanoate
CID 14573373
(3,5-dihydroxyphenyl) 2-methylbutanoate
CID 162869792
(3,5-dihydroxyphenyl) (2R)-2-methylbutanoate
CID 162869793
4-butan-2-ylphenol;(4-hydroxyphenyl) 2,2-dimethylbutanoate
CID 162034516
[5-(2,2-dimethylpropanoyloxy)-2-hydroxyphenyl] 2-methylbutanoate
CID 129105717
[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-butan-2-ylphenol;2-[2-[6-(2,2-dimethylbutanoyloxy)naphthalen-2-yl]oxy-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonate
CID 123327853
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
[4-[(2-methylpropan-2-yl)oxy]phenyl] 2,2-dimethylbutanoate
CID 59935186
(7-hydroxynaphthalen-1-yl) 2,2-dimethylbutanoate
CID 57120356
methyl 2,2-dimethylbutanoate;phenyl 2-methylbutanoate;prop-1-ene
CID 159582066

Frequently Asked Questions

What is the IUPAC name of (6-hydroxynaphthalen-2-yl) 2,2-dimethylbutanoate;(6-hydroxynaphthalen-2-yl) 2-methylbutanoate?
The IUPAC name of (6-hydroxynaphthalen-2-yl) 2,2-dimethylbutanoate;(6-hydroxynaphthalen-2-yl) 2-methylbutanoate (CID 161424798) is (6-hydroxynaphthalen-2-yl) 2,2-dimethylbutanoate;(6-hydroxynaphthalen-2-yl) 2-methylbutanoate.
What is the SMILES notation for (6-hydroxynaphthalen-2-yl) 2,2-dimethylbutanoate;(6-hydroxynaphthalen-2-yl) 2-methylbutanoate?
The canonical SMILES for (6-hydroxynaphthalen-2-yl) 2,2-dimethylbutanoate;(6-hydroxynaphthalen-2-yl) 2-methylbutanoate is CCC(C)(C)C(=O)Oc1ccc2cc(O)ccc2c1.CCC(C)C(=O)Oc1ccc2cc(O)ccc2c1.
What is the InChIKey of (6-hydroxynaphthalen-2-yl) 2,2-dimethylbutanoate;(6-hydroxynaphthalen-2-yl) 2-methylbutanoate?
The InChIKey is VXFHMPADDFCWSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O3.C15H16O3/c1-4-16(2,3)15(18)19-14-8-6-11-9-13(17)7-5-12(11)10-14;1-3-10(2)15(17)18-14-7-5-11-8-13(16)6-4-12(11)9-14/h5-10,17H,4H2,1-3H3;4-10,16H,3H2,1-2H3.
What are the key properties of (6-hydroxynaphthalen-2-yl) 2,2-dimethylbutanoate;(6-hydroxynaphthalen-2-yl) 2-methylbutanoate?
(6-hydroxynaphthalen-2-yl) 2,2-dimethylbutanoate;(6-hydroxynaphthalen-2-yl) 2-methylbutanoate has a molecular weight of 502.61 g/mol, XLogP of 7.38, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-hydroxynaphthalen-2-yl) 2,2-dimethylbutanoate;(6-hydroxynaphthalen-2-yl) 2-methylbutanoate is sourced from PubChem (CID 161424798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).