(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

C76H88O16 — CID 158346273

About (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

(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 (PubChem CID 158346273) has the molecular formula C76H88O16 and a molecular weight of 1257.52 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 158346273
• Molecular Formula: C76H88O16
• Molecular Weight: 1257.52 g/mol
• Exact Mass: 1256.61
• IUPAC Name: (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
• SMILES: CCC(C)(C)C(=O)Oc1ccc(O)c(O)c1.CCC(C)(C)C(=O)Oc1ccc(O)c2ccccc12.CCC(C)(C)C(=O)Oc1ccc2c(O)cccc2c1.CCC(C)(C)C(=O)Oc1ccc2cc(O)ccc2c1.CCC(C)(C)C(=O)Oc1cccc2c(O)cccc12
• InChI: InChI=1S/4C16H18O3.C12H16O4/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)19-12-8-9-13-11(10-12)6-5-7-14(13)17;1-4-16(2,3)15(18)19-14-10-9-13(17)11-7-5-6-8-12(11)14;1-4-12(2,3)11(15)16-8-5-6-9(13)10(14)7-8/h4*5-10,17H,4H2,1-3H3;5-7,13-14H,4H2,1-3H3
• InChIKey: GRTRRYBOAYZDHV-UHFFFAOYSA-N
• XLogP: 17.99
• TPSA: 252.88 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1257.52
LogP ≤ 5	17.99
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CCC(C)(C)C(=O)Oc1ccc(O)c(O)c1.CCC(C)(C)C(=O)Oc1ccc(O)c2ccccc12.CCC(C)(C)C(=O)Oc1ccc2c(O)cccc2c1.CCC(C)(C)C(=O)Oc1ccc2cc(O)ccc2c1.CCC(C)(C)C(=O)Oc1cccc2c(O)cccc12.

What is the InChIKey of (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?

The InChIKey is GRTRRYBOAYZDHV-UHFFFAOYSA-N. The full InChI is InChI=1S/4C16H18O3.C12H16O4/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)19-12-8-9-13-11(10-12)6-5-7-14(13)17;1-4-16(2,3)15(18)19-14-10-9-13(17)11-7-5-6-8-12(11)14;1-4-12(2,3)11(15)16-8-5-6-9(13)10(14)7-8/h4*5-10,17H,4H2,1-3H3;5-7,13-14H,4H2,1-3H3.

What are the key properties of (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?

(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 has a molecular weight of 1257.52 g/mol, XLogP of 17.99, 15 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 158346273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).