4-[(4-butan-2-ylphenoxy)methyl]-2,6-bis(hydroxymethyl)benzene-1,3-diol;4-[(4-butan-2-ylphenoxy)methyl]-2,6-bis(hydroxymethyl)phenol;2-[4-(4-butan-2-ylphenoxy)phenoxy]-1,3-bis(methoxymethyl)-5-methylbenzene;[4-[[2-hydroxy-3-(hydroxymethyl)-5-methylphenyl]methoxy]phenyl] 2-methylbutanoate;methane

C93H136O18 — CID 162001237

About 4-[(4-butan-2-ylphenoxy)methyl]-2,6-bis(hydroxymethyl)benzene-1,3-diol;4-[(4-butan-2-ylphenoxy)methyl]-2,6-bis(hydroxymethyl)phenol;2-[4-(4-butan-2-ylphenoxy)phenoxy]-1,3-bis(methoxymethyl)-5-methylbenzene;[4-[[2-hydroxy-3-(hydroxymethyl)-5-methylphenyl]methoxy]phenyl] 2-methylbutanoate;methane

4-[(4-butan-2-ylphenoxy)methyl]-2,6-bis(hydroxymethyl)benzene-1,3-diol;4-[(4-butan-2-ylphenoxy)methyl]-2,6-bis(hydroxymethyl)phenol;2-[4-(4-butan-2-ylphenoxy)phenoxy]-1,3-bis(methoxymethyl)-5-methylbenzene;[4-[[2-hydroxy-3-(hydroxymethyl)-5-methylphenyl]methoxy]phenyl] 2-methylbutanoate;methane (PubChem CID 162001237) has the molecular formula C93H136O18 and a molecular weight of 1542.09 g/mol. Its IUPAC name is 4-[(4-butan-2-ylphenoxy)methyl]-2,6-bis(hydroxymethyl)benzene-1,3-diol;4-[(4-butan-2-ylphenoxy)methyl]-2,6-bis(hydroxymethyl)phenol;2-[4-(4-butan-2-ylphenoxy)phenoxy]-1,3-bis(methoxymethyl)-5-methylbenzene;[4-[[2-hydroxy-3-(hydroxymethyl)-5-methylphenyl]methoxy]phenyl] 2-methylbutanoate;methane.

Molecular Properties

• Compound Name: 4-[(4-butan-2-ylphenoxy)methyl]-2,6-bis(hydroxymethyl)benzene-1,3-diol;4-[(4-butan-2-ylphenoxy)methyl]-2,6-bis(hydroxymethyl)phenol;2-[4-(4-butan-2-ylphenoxy)phenoxy]-1,3-bis(methoxymethyl)-5-methylbenzene;[4-[[2-hydroxy-3-(hydroxymethyl)-5-methylphenyl]methoxy]phenyl] 2-methylbutanoate;methane
• PubChem CID: 162001237
• Molecular Formula: C93H136O18
• Molecular Weight: 1542.09 g/mol
• Exact Mass: 1540.97
• IUPAC Name: 4-[(4-butan-2-ylphenoxy)methyl]-2,6-bis(hydroxymethyl)benzene-1,3-diol;4-[(4-butan-2-ylphenoxy)methyl]-2,6-bis(hydroxymethyl)phenol;2-[4-(4-butan-2-ylphenoxy)phenoxy]-1,3-bis(methoxymethyl)-5-methylbenzene;[4-[[2-hydroxy-3-(hydroxymethyl)-5-methylphenyl]methoxy]phenyl] 2-methylbutanoate;methane
• SMILES: C.C.C.C.C.C.C.C.CCC(C)C(=O)Oc1ccc(OCc2cc(C)cc(CO)c2O)cc1.CCC(C)c1ccc(OCc2cc(CO)c(O)c(CO)c2)cc1.CCC(C)c1ccc(OCc2cc(CO)c(O)c(CO)c2O)cc1.CCC(C)c1ccc(Oc2ccc(Oc3c(COC)cc(C)cc3COC)cc2)cc1
• InChI: InChI=1S/C27H32O4.C20H24O5.C19H24O5.C19H24O4.8CH4/c1-6-20(3)21-7-9-24(10-8-21)30-25-11-13-26(14-12-25)31-27-22(17-28-4)15-19(2)16-23(27)18-29-5;1-4-14(3)20(23)25-18-7-5-17(6-8-18)24-12-16-10-13(2)9-15(11-21)19(16)22;1-3-12(2)13-4-6-16(7-5-13)24-11-15-8-14(9-20)18(22)17(10-21)19(15)23;1-3-13(2)15-4-6-18(7-5-15)23-12-14-8-16(10-20)19(22)17(9-14)11-21;;;;;;;;/h7-16,20H,6,17-18H2,1-5H3;5-10,14,21-22H,4,11-12H2,1-3H3;4-8,12,20-23H,3,9-11H2,1-2H3;4-9,13,20-22H,3,10-12H2,1-2H3;8*1H4
• InChIKey: YSFWVRIJCBSCGK-UHFFFAOYSA-N
• XLogP: 22.84
• TPSA: 272.98 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 18
• Rotatable Bonds: 31
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1542.09
LogP ≤ 5	22.84
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(4-butan-2-ylphenoxy)methyl]-2,6-bis(hydroxymethyl)benzene-1,3-diol;4-[(4-butan-2-ylphenoxy)methyl]-2,6-bis(hydroxymethyl)phenol;2-[4-(4-butan-2-ylphenoxy)phenoxy]-1,3-bis(methoxymethyl)-5-methylbenzene;[4-[[2-hydroxy-3-(hydroxymethyl)-5-methylphenyl]methoxy]phenyl] 2-methylbutanoate;methane?

The IUPAC name of 4-[(4-butan-2-ylphenoxy)methyl]-2,6-bis(hydroxymethyl)benzene-1,3-diol;4-[(4-butan-2-ylphenoxy)methyl]-2,6-bis(hydroxymethyl)phenol;2-[4-(4-butan-2-ylphenoxy)phenoxy]-1,3-bis(methoxymethyl)-5-methylbenzene;[4-[[2-hydroxy-3-(hydroxymethyl)-5-methylphenyl]methoxy]phenyl] 2-methylbutanoate;methane (CID 162001237) is 4-[(4-butan-2-ylphenoxy)methyl]-2,6-bis(hydroxymethyl)benzene-1,3-diol;4-[(4-butan-2-ylphenoxy)methyl]-2,6-bis(hydroxymethyl)phenol;2-[4-(4-butan-2-ylphenoxy)phenoxy]-1,3-bis(methoxymethyl)-5-methylbenzene;[4-[[2-hydroxy-3-(hydroxymethyl)-5-methylphenyl]methoxy]phenyl] 2-methylbutanoate;methane.

What is the SMILES notation for 4-[(4-butan-2-ylphenoxy)methyl]-2,6-bis(hydroxymethyl)benzene-1,3-diol;4-[(4-butan-2-ylphenoxy)methyl]-2,6-bis(hydroxymethyl)phenol;2-[4-(4-butan-2-ylphenoxy)phenoxy]-1,3-bis(methoxymethyl)-5-methylbenzene;[4-[[2-hydroxy-3-(hydroxymethyl)-5-methylphenyl]methoxy]phenyl] 2-methylbutanoate;methane?

The canonical SMILES for 4-[(4-butan-2-ylphenoxy)methyl]-2,6-bis(hydroxymethyl)benzene-1,3-diol;4-[(4-butan-2-ylphenoxy)methyl]-2,6-bis(hydroxymethyl)phenol;2-[4-(4-butan-2-ylphenoxy)phenoxy]-1,3-bis(methoxymethyl)-5-methylbenzene;[4-[[2-hydroxy-3-(hydroxymethyl)-5-methylphenyl]methoxy]phenyl] 2-methylbutanoate;methane is C.C.C.C.C.C.C.C.CCC(C)C(=O)Oc1ccc(OCc2cc(C)cc(CO)c2O)cc1.CCC(C)c1ccc(OCc2cc(CO)c(O)c(CO)c2)cc1.CCC(C)c1ccc(OCc2cc(CO)c(O)c(CO)c2O)cc1.CCC(C)c1ccc(Oc2ccc(Oc3c(COC)cc(C)cc3COC)cc2)cc1.

What is the InChIKey of 4-[(4-butan-2-ylphenoxy)methyl]-2,6-bis(hydroxymethyl)benzene-1,3-diol;4-[(4-butan-2-ylphenoxy)methyl]-2,6-bis(hydroxymethyl)phenol;2-[4-(4-butan-2-ylphenoxy)phenoxy]-1,3-bis(methoxymethyl)-5-methylbenzene;[4-[[2-hydroxy-3-(hydroxymethyl)-5-methylphenyl]methoxy]phenyl] 2-methylbutanoate;methane?

The InChIKey is YSFWVRIJCBSCGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32O4.C20H24O5.C19H24O5.C19H24O4.8CH4/c1-6-20(3)21-7-9-24(10-8-21)30-25-11-13-26(14-12-25)31-27-22(17-28-4)15-19(2)16-23(27)18-29-5;1-4-14(3)20(23)25-18-7-5-17(6-8-18)24-12-16-10-13(2)9-15(11-21)19(16)22;1-3-12(2)13-4-6-16(7-5-13)24-11-15-8-14(9-20)18(22)17(10-21)19(15)23;1-3-13(2)15-4-6-18(7-5-15)23-12-14-8-16(10-20)19(22)17(9-14)11-21;;;;;;;;/h7-16,20H,6,17-18H2,1-5H3;5-10,14,21-22H,4,11-12H2,1-3H3;4-8,12,20-23H,3,9-11H2,1-2H3;4-9,13,20-22H,3,10-12H2,1-2H3;8*1H4.

What are the key properties of 4-[(4-butan-2-ylphenoxy)methyl]-2,6-bis(hydroxymethyl)benzene-1,3-diol;4-[(4-butan-2-ylphenoxy)methyl]-2,6-bis(hydroxymethyl)phenol;2-[4-(4-butan-2-ylphenoxy)phenoxy]-1,3-bis(methoxymethyl)-5-methylbenzene;[4-[[2-hydroxy-3-(hydroxymethyl)-5-methylphenyl]methoxy]phenyl] 2-methylbutanoate;methane?

4-[(4-butan-2-ylphenoxy)methyl]-2,6-bis(hydroxymethyl)benzene-1,3-diol;4-[(4-butan-2-ylphenoxy)methyl]-2,6-bis(hydroxymethyl)phenol;2-[4-(4-butan-2-ylphenoxy)phenoxy]-1,3-bis(methoxymethyl)-5-methylbenzene;[4-[[2-hydroxy-3-(hydroxymethyl)-5-methylphenyl]methoxy]phenyl] 2-methylbutanoate;methane has a molecular weight of 1542.09 g/mol, XLogP of 22.84, 31 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-butan-2-ylphenoxy)methyl]-2,6-bis(hydroxymethyl)benzene-1,3-diol;4-[(4-butan-2-ylphenoxy)methyl]-2,6-bis(hydroxymethyl)phenol;2-[4-(4-butan-2-ylphenoxy)phenoxy]-1,3-bis(methoxymethyl)-5-methylbenzene;[4-[[2-hydroxy-3-(hydroxymethyl)-5-methylphenyl]methoxy]phenyl] 2-methylbutanoate;methane is sourced from PubChem (CID 162001237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).