anthracen-9-ylmethyl 2,2-dimethylbutanoate;bromomethane;[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl] anthracene-9-carboxylate;[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl] naphthalene-2-carboxylate;ethane;(2-hydroxy-3-methoxypropyl) 6-acetylnaphthalene-2-carboxylate;(2-hydroxy-3-phenoxypropyl) anthracene-9-carboxylate;(2-hydroxy-3-phenoxypropyl) naphthalene-2-carboxylate;naphthalen-1-ylmethyl 2,2-dimethylbutanoate;propane

C154H179BrO27 — CID 157232669

About anthracen-9-ylmethyl 2,2-dimethylbutanoate;bromomethane;[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl] anthracene-9-carboxylate;[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl] naphthalene-2-carboxylate;ethane;(2-hydroxy-3-methoxypropyl) 6-acetylnaphthalene-2-carboxylate;(2-hydroxy-3-phenoxypropyl) anthracene-9-carboxylate;(2-hydroxy-3-phenoxypropyl) naphthalene-2-carboxylate;naphthalen-1-ylmethyl 2,2-dimethylbutanoate;propane

anthracen-9-ylmethyl 2,2-dimethylbutanoate;bromomethane;[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl] anthracene-9-carboxylate;[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl] naphthalene-2-carboxylate;ethane;(2-hydroxy-3-methoxypropyl) 6-acetylnaphthalene-2-carboxylate;(2-hydroxy-3-phenoxypropyl) anthracene-9-carboxylate;(2-hydroxy-3-phenoxypropyl) naphthalene-2-carboxylate;naphthalen-1-ylmethyl 2,2-dimethylbutanoate;propane (PubChem CID 157232669) has the molecular formula C154H179BrO27 and a molecular weight of 2542.00 g/mol. Its IUPAC name is anthracen-9-ylmethyl 2,2-dimethylbutanoate;bromomethane;[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl] anthracene-9-carboxylate;[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl] naphthalene-2-carboxylate;ethane;(2-hydroxy-3-methoxypropyl) 6-acetylnaphthalene-2-carboxylate;(2-hydroxy-3-phenoxypropyl) anthracene-9-carboxylate;(2-hydroxy-3-phenoxypropyl) naphthalene-2-carboxylate;naphthalen-1-ylmethyl 2,2-dimethylbutanoate;propane.

Molecular Properties

• Compound Name: anthracen-9-ylmethyl 2,2-dimethylbutanoate;bromomethane;[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl] anthracene-9-carboxylate;[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl] naphthalene-2-carboxylate;ethane;(2-hydroxy-3-methoxypropyl) 6-acetylnaphthalene-2-carboxylate;(2-hydroxy-3-phenoxypropyl) anthracene-9-carboxylate;(2-hydroxy-3-phenoxypropyl) naphthalene-2-carboxylate;naphthalen-1-ylmethyl 2,2-dimethylbutanoate;propane
• PubChem CID: 157232669
• Molecular Formula: C154H179BrO27
• Molecular Weight: 2542.00 g/mol
• Exact Mass: 2539.18
• IUPAC Name: anthracen-9-ylmethyl 2,2-dimethylbutanoate;bromomethane;[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl] anthracene-9-carboxylate;[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl] naphthalene-2-carboxylate;ethane;(2-hydroxy-3-methoxypropyl) 6-acetylnaphthalene-2-carboxylate;(2-hydroxy-3-phenoxypropyl) anthracene-9-carboxylate;(2-hydroxy-3-phenoxypropyl) naphthalene-2-carboxylate;naphthalen-1-ylmethyl 2,2-dimethylbutanoate;propane
• SMILES: CBr.CC.CC.CCC.CCC.CCC(C)(C)C(=O)OCC(O)COC(=O)c1c2ccccc2cc2ccccc12.CCC(C)(C)C(=O)OCC(O)COC(=O)c1ccc2ccccc2c1.CCC(C)(C)C(=O)OCc1c2ccccc2cc2ccccc12.CCC(C)(C)C(=O)OCc1cccc2ccccc12.COCC(O)COC(=O)c1ccc2cc(C(C)=O)ccc2c1.O=C(OCC(O)COc1ccccc1)c1c2ccccc2cc2ccccc12.O=C(OCC(O)COc1ccccc1)c1ccc2ccccc2c1
• InChI: InChI=1S/C24H26O5.C24H20O4.C21H22O2.C20H24O5.C20H18O4.C17H18O5.C17H20O2.2C3H8.2C2H6.CH3Br/c1-4-24(2,3)23(27)29-15-18(25)14-28-22(26)21-19-11-7-5-9-16(19)13-17-10-6-8-12-20(17)21;25-19(15-27-20-10-2-1-3-11-20)16-28-24(26)23-21-12-6-4-8-17(21)14-18-9-5-7-13-22(18)23;1-4-21(2,3)20(22)23-14-19-17-11-7-5-9-15(17)13-16-10-6-8-12-18(16)19;1-4-20(2,3)19(23)25-13-17(21)12-24-18(22)16-10-9-14-7-5-6-8-15(14)11-16;21-18(13-23-19-8-2-1-3-9-19)14-24-20(22)17-11-10-15-6-4-5-7-16(15)12-17;1-11(18)12-3-4-14-8-15(6-5-13(14)7-12)17(20)22-10-16(19)9-21-2;1-4-17(2,3)16(18)19-12-14-10-7-9-13-8-5-6-11-15(13)14;2*1-3-2;3*1-2/h5-13,18,25H,4,14-15H2,1-3H3;1-14,19,25H,15-16H2;5-13H,4,14H2,1-3H3;5-11,17,21H,4,12-13H2,1-3H3;1-12,18,21H,13-14H2;3-8,16,19H,9-10H2,1-2H3;5-11H,4,12H2,1-3H3;2*3H2,1-2H3;2*1-2H3;1H3
• InChIKey: AUGXNEHKZFDDQS-UHFFFAOYSA-N
• XLogP: 33.75
• TPSA: 382.61 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 27
• Rotatable Bonds: 40
• Heavy Atoms: 182
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2542.00
LogP ≤ 5	33.75
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of anthracen-9-ylmethyl 2,2-dimethylbutanoate;bromomethane;[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl] anthracene-9-carboxylate;[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl] naphthalene-2-carboxylate;ethane;(2-hydroxy-3-methoxypropyl) 6-acetylnaphthalene-2-carboxylate;(2-hydroxy-3-phenoxypropyl) anthracene-9-carboxylate;(2-hydroxy-3-phenoxypropyl) naphthalene-2-carboxylate;naphthalen-1-ylmethyl 2,2-dimethylbutanoate;propane?

The IUPAC name of anthracen-9-ylmethyl 2,2-dimethylbutanoate;bromomethane;[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl] anthracene-9-carboxylate;[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl] naphthalene-2-carboxylate;ethane;(2-hydroxy-3-methoxypropyl) 6-acetylnaphthalene-2-carboxylate;(2-hydroxy-3-phenoxypropyl) anthracene-9-carboxylate;(2-hydroxy-3-phenoxypropyl) naphthalene-2-carboxylate;naphthalen-1-ylmethyl 2,2-dimethylbutanoate;propane (CID 157232669) is anthracen-9-ylmethyl 2,2-dimethylbutanoate;bromomethane;[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl] anthracene-9-carboxylate;[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl] naphthalene-2-carboxylate;ethane;(2-hydroxy-3-methoxypropyl) 6-acetylnaphthalene-2-carboxylate;(2-hydroxy-3-phenoxypropyl) anthracene-9-carboxylate;(2-hydroxy-3-phenoxypropyl) naphthalene-2-carboxylate;naphthalen-1-ylmethyl 2,2-dimethylbutanoate;propane.

What is the SMILES notation for anthracen-9-ylmethyl 2,2-dimethylbutanoate;bromomethane;[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl] anthracene-9-carboxylate;[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl] naphthalene-2-carboxylate;ethane;(2-hydroxy-3-methoxypropyl) 6-acetylnaphthalene-2-carboxylate;(2-hydroxy-3-phenoxypropyl) anthracene-9-carboxylate;(2-hydroxy-3-phenoxypropyl) naphthalene-2-carboxylate;naphthalen-1-ylmethyl 2,2-dimethylbutanoate;propane?

The canonical SMILES for anthracen-9-ylmethyl 2,2-dimethylbutanoate;bromomethane;[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl] anthracene-9-carboxylate;[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl] naphthalene-2-carboxylate;ethane;(2-hydroxy-3-methoxypropyl) 6-acetylnaphthalene-2-carboxylate;(2-hydroxy-3-phenoxypropyl) anthracene-9-carboxylate;(2-hydroxy-3-phenoxypropyl) naphthalene-2-carboxylate;naphthalen-1-ylmethyl 2,2-dimethylbutanoate;propane is CBr.CC.CC.CCC.CCC.CCC(C)(C)C(=O)OCC(O)COC(=O)c1c2ccccc2cc2ccccc12.CCC(C)(C)C(=O)OCC(O)COC(=O)c1ccc2ccccc2c1.CCC(C)(C)C(=O)OCc1c2ccccc2cc2ccccc12.CCC(C)(C)C(=O)OCc1cccc2ccccc12.COCC(O)COC(=O)c1ccc2cc(C(C)=O)ccc2c1.O=C(OCC(O)COc1ccccc1)c1c2ccccc2cc2ccccc12.O=C(OCC(O)COc1ccccc1)c1ccc2ccccc2c1.

What is the InChIKey of anthracen-9-ylmethyl 2,2-dimethylbutanoate;bromomethane;[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl] anthracene-9-carboxylate;[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl] naphthalene-2-carboxylate;ethane;(2-hydroxy-3-methoxypropyl) 6-acetylnaphthalene-2-carboxylate;(2-hydroxy-3-phenoxypropyl) anthracene-9-carboxylate;(2-hydroxy-3-phenoxypropyl) naphthalene-2-carboxylate;naphthalen-1-ylmethyl 2,2-dimethylbutanoate;propane?

The InChIKey is AUGXNEHKZFDDQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26O5.C24H20O4.C21H22O2.C20H24O5.C20H18O4.C17H18O5.C17H20O2.2C3H8.2C2H6.CH3Br/c1-4-24(2,3)23(27)29-15-18(25)14-28-22(26)21-19-11-7-5-9-16(19)13-17-10-6-8-12-20(17)21;25-19(15-27-20-10-2-1-3-11-20)16-28-24(26)23-21-12-6-4-8-17(21)14-18-9-5-7-13-22(18)23;1-4-21(2,3)20(22)23-14-19-17-11-7-5-9-15(17)13-16-10-6-8-12-18(16)19;1-4-20(2,3)19(23)25-13-17(21)12-24-18(22)16-10-9-14-7-5-6-8-15(14)11-16;21-18(13-23-19-8-2-1-3-9-19)14-24-20(22)17-11-10-15-6-4-5-7-16(15)12-17;1-11(18)12-3-4-14-8-15(6-5-13(14)7-12)17(20)22-10-16(19)9-21-2;1-4-17(2,3)16(18)19-12-14-10-7-9-13-8-5-6-11-15(13)14;2*1-3-2;3*1-2/h5-13,18,25H,4,14-15H2,1-3H3;1-14,19,25H,15-16H2;5-13H,4,14H2,1-3H3;5-11,17,21H,4,12-13H2,1-3H3;1-12,18,21H,13-14H2;3-8,16,19H,9-10H2,1-2H3;5-11H,4,12H2,1-3H3;2*3H2,1-2H3;2*1-2H3;1H3.

What are the key properties of anthracen-9-ylmethyl 2,2-dimethylbutanoate;bromomethane;[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl] anthracene-9-carboxylate;[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl] naphthalene-2-carboxylate;ethane;(2-hydroxy-3-methoxypropyl) 6-acetylnaphthalene-2-carboxylate;(2-hydroxy-3-phenoxypropyl) anthracene-9-carboxylate;(2-hydroxy-3-phenoxypropyl) naphthalene-2-carboxylate;naphthalen-1-ylmethyl 2,2-dimethylbutanoate;propane?

anthracen-9-ylmethyl 2,2-dimethylbutanoate;bromomethane;[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl] anthracene-9-carboxylate;[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl] naphthalene-2-carboxylate;ethane;(2-hydroxy-3-methoxypropyl) 6-acetylnaphthalene-2-carboxylate;(2-hydroxy-3-phenoxypropyl) anthracene-9-carboxylate;(2-hydroxy-3-phenoxypropyl) naphthalene-2-carboxylate;naphthalen-1-ylmethyl 2,2-dimethylbutanoate;propane has a molecular weight of 2542.00 g/mol, XLogP of 33.75, 40 rotatable bonds, 5 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for anthracen-9-ylmethyl 2,2-dimethylbutanoate;bromomethane;[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl] anthracene-9-carboxylate;[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl] naphthalene-2-carboxylate;ethane;(2-hydroxy-3-methoxypropyl) 6-acetylnaphthalene-2-carboxylate;(2-hydroxy-3-phenoxypropyl) anthracene-9-carboxylate;(2-hydroxy-3-phenoxypropyl) naphthalene-2-carboxylate;naphthalen-1-ylmethyl 2,2-dimethylbutanoate;propane is sourced from PubChem (CID 157232669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).