4-butan-2-ylphenol;1,2-dimethyl-2,3-dihydro-1H-indene;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(4-hydroxy-9,10-dioxoanthracen-1-yl) 2,2-dimethylbutanoate

C61H78O8 — CID 159644310

About 4-butan-2-ylphenol;1,2-dimethyl-2,3-dihydro-1H-indene;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(4-hydroxy-9,10-dioxoanthracen-1-yl) 2,2-dimethylbutanoate

4-butan-2-ylphenol;1,2-dimethyl-2,3-dihydro-1H-indene;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(4-hydroxy-9,10-dioxoanthracen-1-yl) 2,2-dimethylbutanoate (PubChem CID 159644310) has the molecular formula C61H78O8 and a molecular weight of 939.29 g/mol. Its IUPAC name is 4-butan-2-ylphenol;1,2-dimethyl-2,3-dihydro-1H-indene;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(4-hydroxy-9,10-dioxoanthracen-1-yl) 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: 4-butan-2-ylphenol;1,2-dimethyl-2,3-dihydro-1H-indene;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(4-hydroxy-9,10-dioxoanthracen-1-yl) 2,2-dimethylbutanoate
• PubChem CID: 159644310
• Molecular Formula: C61H78O8
• Molecular Weight: 939.29 g/mol
• Exact Mass: 938.57
• IUPAC Name: 4-butan-2-ylphenol;1,2-dimethyl-2,3-dihydro-1H-indene;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(4-hydroxy-9,10-dioxoanthracen-1-yl) 2,2-dimethylbutanoate
• SMILES: CC1Cc2ccccc2C1C.CCC(C)(C)C(=O)OC1(CC)CC2CC1C1C3CCC(C3)C21.CCC(C)(C)C(=O)Oc1ccc(O)c2c1C(=O)c1ccccc1C2=O.CCC(C)c1ccc(O)cc1
• InChI: InChI=1S/C20H18O5.C20H32O2.C11H14.C10H14O/c1-4-20(2,3)19(24)25-14-10-9-13(21)15-16(14)18(23)12-8-6-5-7-11(12)17(15)22;1-5-19(3,4)18(21)22-20(6-2)11-14-10-15(20)17-13-8-7-12(9-13)16(14)17;1-8-7-10-5-3-4-6-11(10)9(8)2;1-3-8(2)9-4-6-10(11)7-5-9/h5-10,21H,4H2,1-3H3;12-17H,5-11H2,1-4H3;3-6,8-9H,7H2,1-2H3;4-8,11H,3H2,1-2H3
• InChIKey: MQTJQKZQZWRMRI-UHFFFAOYSA-N
• XLogP: 14.21
• TPSA: 127.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	939.29
LogP ≤ 5	14.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-butan-2-ylphenol;1,2-dimethyl-2,3-dihydro-1H-indene;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(4-hydroxy-9,10-dioxoanthracen-1-yl) 2,2-dimethylbutanoate?

The IUPAC name of 4-butan-2-ylphenol;1,2-dimethyl-2,3-dihydro-1H-indene;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(4-hydroxy-9,10-dioxoanthracen-1-yl) 2,2-dimethylbutanoate (CID 159644310) is 4-butan-2-ylphenol;1,2-dimethyl-2,3-dihydro-1H-indene;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(4-hydroxy-9,10-dioxoanthracen-1-yl) 2,2-dimethylbutanoate.

What is the SMILES notation for 4-butan-2-ylphenol;1,2-dimethyl-2,3-dihydro-1H-indene;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(4-hydroxy-9,10-dioxoanthracen-1-yl) 2,2-dimethylbutanoate?

The canonical SMILES for 4-butan-2-ylphenol;1,2-dimethyl-2,3-dihydro-1H-indene;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(4-hydroxy-9,10-dioxoanthracen-1-yl) 2,2-dimethylbutanoate is CC1Cc2ccccc2C1C.CCC(C)(C)C(=O)OC1(CC)CC2CC1C1C3CCC(C3)C21.CCC(C)(C)C(=O)Oc1ccc(O)c2c1C(=O)c1ccccc1C2=O.CCC(C)c1ccc(O)cc1.

What is the InChIKey of 4-butan-2-ylphenol;1,2-dimethyl-2,3-dihydro-1H-indene;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(4-hydroxy-9,10-dioxoanthracen-1-yl) 2,2-dimethylbutanoate?

The InChIKey is MQTJQKZQZWRMRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O5.C20H32O2.C11H14.C10H14O/c1-4-20(2,3)19(24)25-14-10-9-13(21)15-16(14)18(23)12-8-6-5-7-11(12)17(15)22;1-5-19(3,4)18(21)22-20(6-2)11-14-10-15(20)17-13-8-7-12(9-13)16(14)17;1-8-7-10-5-3-4-6-11(10)9(8)2;1-3-8(2)9-4-6-10(11)7-5-9/h5-10,21H,4H2,1-3H3;12-17H,5-11H2,1-4H3;3-6,8-9H,7H2,1-2H3;4-8,11H,3H2,1-2H3.

What are the key properties of 4-butan-2-ylphenol;1,2-dimethyl-2,3-dihydro-1H-indene;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(4-hydroxy-9,10-dioxoanthracen-1-yl) 2,2-dimethylbutanoate?

4-butan-2-ylphenol;1,2-dimethyl-2,3-dihydro-1H-indene;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(4-hydroxy-9,10-dioxoanthracen-1-yl) 2,2-dimethylbutanoate has a molecular weight of 939.29 g/mol, XLogP of 14.21, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-butan-2-ylphenol;1,2-dimethyl-2,3-dihydro-1H-indene;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(4-hydroxy-9,10-dioxoanthracen-1-yl) 2,2-dimethylbutanoate is sourced from PubChem (CID 159644310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).