1-benzyl-4-propan-2-ylbenzene;1-cyclohexyl-4-propan-2-ylbenzene;1,2-diethoxy-4-propan-2-ylbenzene;2-(1,1-difluoroethyl)-4-propan-2-yl-1-propan-2-yloxybenzene;1-ethoxy-2-fluoro-4-propan-2-ylbenzene;1-ethyl-4-propan-2-ylbenzene;1-(1-fluoroethylsulfonyl)-4-propan-2-ylbenzene;2-fluoro-1-(3-methoxyprop-1-ynyl)-4-propan-2-ylbenzene;2-methoxy-1-(2-methylpropoxy)-4-propan-2-ylbenzene;1-methoxy-4-propan-2-yl-2-propoxybenzene;1-[(2-methylpropan-2-yl)oxy]-4-propan-2-ylbenzene;1-pentyl-4-propan-2-ylbenzene;1-phenylmethoxy-4-propan-2-ylbenzene

C174H243F5O13S — CID 161063498

IUPAC1-benzyl-4-propan-2-ylbenzene;1-cyclohexyl-4-propan-2-ylbenzene;1,2-diethoxy-4-propan-2-ylbenzene;2-(1,1-difluoroethyl)-4-propan-2-yl-1-propan-2-yloxybenzene;1-ethoxy-2-fluoro-4-propan-2-ylbenzene;1-ethyl-4-propan-2-ylbenzene;1-(1-fluoroethylsulfonyl)-4-propan-2-ylbenzene;2-fluoro-1-(3-methoxyprop-1-ynyl)-4-propan-2-ylbenzene;2-methoxy-1-(2-methylpropoxy)-4-propan-2-ylbenzene;1-methoxy-4-propan-2-yl-2-propoxybenzene;1-[(2-methylpropan-2-yl)oxy]-4-propan-2-ylbenzene;1-pentyl-4-propan-2-ylbenzene;1-phenylmethoxy-4-propan-2-ylbenzene
SMILESCC(C)Oc1ccc(C(C)C)cc1C(C)(F)F.CC(C)c1ccc(C2CCCCC2)cc1.CC(C)c1ccc(Cc2ccccc2)cc1.CC(C)c1ccc(OC(C)(C)C)cc1.CC(C)c1ccc(OCc2ccccc2)cc1.CC(C)c1ccc(S(=O)(=O)C(C)F)cc1.CCCCCc1ccc(C(C)C)cc1.CCCOc1cc(C(C)C)ccc1OC.CCOc1ccc(C(C)C)cc1F.CCOc1ccc(C(C)C)cc1OCC.CCc1ccc(C(C)C)cc1.COCC#Cc1ccc(C(C)C)cc1F.COc1cc(C(C)C)ccc1OCC(C)C
InChIInChI=1S/C16H18O.C16H18.C15H22.C14H20F2O.C14H22O2.C14H22.C13H15FO.2C13H20O2.C13H20O.C11H15FO2S.C11H15FO.C11H16/c1-13(2)15-8-10-16(11-9-15)17-12-14-6-4-3-5-7-14;1-13(2)16-10-8-15(9-11-16)12-14-6-4-3-5-7-14;1-12(2)13-8-10-15(11-9-13)14-6-4-3-5-7-14;1-9(2)11-6-7-13(17-10(3)4)12(8-11)14(5,15)16;1-10(2)9-16-13-7-6-12(11(3)4)8-14(13)15-5;1-4-5-6-7-13-8-10-14(11-9-13)12(2)3;1-10(2)12-7-6-11(13(14)9-12)5-4-8-15-3;1-5-8-15-13-9-11(10(2)3)6-7-12(13)14-4;1-5-14-12-8-7-11(10(3)4)9-13(12)15-6-2;1-10(2)11-6-8-12(9-7-11)14-13(3,4)5;1-8(2)10-4-6-11(7-5-10)15(13,14)9(3)12;1-4-13-11-6-5-9(8(2)3)7-10(11)12;1-4-10-5-7-11(8-6-10)9(2)3/h3-11,13H,12H2,1-2H3;3-11,13H,12H2,1-2H3;8-12,14H,3-7H2,1-2H3;6-10H,1-5H3;6-8,10-11H,9H2,1-5H3;8-12H,4-7H2,1-3H3;6-7,9-10H,8H2,1-3H3;6-7,9-10H,5,8H2,1-4H3;7-10H,5-6H2,1-4H3;6-10H,1-5H3;4-9H,1-3H3;5-8H,4H2,1-3H3;5-9H,4H2,1-3H3
InChIKeyUDRZNPKPDIVQMJ-UHFFFAOYSA-N
MW2669.90 g/mol
LogP50.52
Rot. Bonds45

About 1-benzyl-4-propan-2-ylbenzene;1-cyclohexyl-4-propan-2-ylbenzene;1,2-diethoxy-4-propan-2-ylbenzene;2-(1,1-difluoroethyl)-4-propan-2-yl-1-propan-2-yloxybenzene;1-ethoxy-2-fluoro-4-propan-2-ylbenzene;1-ethyl-4-propan-2-ylbenzene;1-(1-fluoroethylsulfonyl)-4-propan-2-ylbenzene;2-fluoro-1-(3-methoxyprop-1-ynyl)-4-propan-2-ylbenzene;2-methoxy-1-(2-methylpropoxy)-4-propan-2-ylbenzene;1-methoxy-4-propan-2-yl-2-propoxybenzene;1-[(2-methylpropan-2-yl)oxy]-4-propan-2-ylbenzene;1-pentyl-4-propan-2-ylbenzene;1-phenylmethoxy-4-propan-2-ylbenzene

1-benzyl-4-propan-2-ylbenzene;1-cyclohexyl-4-propan-2-ylbenzene;1,2-diethoxy-4-propan-2-ylbenzene;2-(1,1-difluoroethyl)-4-propan-2-yl-1-propan-2-yloxybenzene;1-ethoxy-2-fluoro-4-propan-2-ylbenzene;1-ethyl-4-propan-2-ylbenzene;1-(1-fluoroethylsulfonyl)-4-propan-2-ylbenzene;2-fluoro-1-(3-methoxyprop-1-ynyl)-4-propan-2-ylbenzene;2-methoxy-1-(2-methylpropoxy)-4-propan-2-ylbenzene;1-methoxy-4-propan-2-yl-2-propoxybenzene;1-[(2-methylpropan-2-yl)oxy]-4-propan-2-ylbenzene;1-pentyl-4-propan-2-ylbenzene;1-phenylmethoxy-4-propan-2-ylbenzene (PubChem CID 161063498) has the molecular formula C174H243F5O13S and a molecular weight of 2669.90 g/mol. Its IUPAC name is 1-benzyl-4-propan-2-ylbenzene;1-cyclohexyl-4-propan-2-ylbenzene;1,2-diethoxy-4-propan-2-ylbenzene;2-(1,1-difluoroethyl)-4-propan-2-yl-1-propan-2-yloxybenzene;1-ethoxy-2-fluoro-4-propan-2-ylbenzene;1-ethyl-4-propan-2-ylbenzene;1-(1-fluoroethylsulfonyl)-4-propan-2-ylbenzene;2-fluoro-1-(3-methoxyprop-1-ynyl)-4-propan-2-ylbenzene;2-methoxy-1-(2-methylpropoxy)-4-propan-2-ylbenzene;1-methoxy-4-propan-2-yl-2-propoxybenzene;1-[(2-methylpropan-2-yl)oxy]-4-propan-2-ylbenzene;1-pentyl-4-propan-2-ylbenzene;1-phenylmethoxy-4-propan-2-ylbenzene.

Molecular Properties

Compound Name1-benzyl-4-propan-2-ylbenzene;1-cyclohexyl-4-propan-2-ylbenzene;1,2-diethoxy-4-propan-2-ylbenzene;2-(1,1-difluoroethyl)-4-propan-2-yl-1-propan-2-yloxybenzene;1-ethoxy-2-fluoro-4-propan-2-ylbenzene;1-ethyl-4-propan-2-ylbenzene;1-(1-fluoroethylsulfonyl)-4-propan-2-ylbenzene;2-fluoro-1-(3-methoxyprop-1-ynyl)-4-propan-2-ylbenzene;2-methoxy-1-(2-methylpropoxy)-4-propan-2-ylbenzene;1-methoxy-4-propan-2-yl-2-propoxybenzene;1-[(2-methylpropan-2-yl)oxy]-4-propan-2-ylbenzene;1-pentyl-4-propan-2-ylbenzene;1-phenylmethoxy-4-propan-2-ylbenzene
PubChem CID161063498
Molecular FormulaC174H243F5O13S
Molecular Weight2669.90 g/mol
Exact Mass2667.80
IUPAC Name1-benzyl-4-propan-2-ylbenzene;1-cyclohexyl-4-propan-2-ylbenzene;1,2-diethoxy-4-propan-2-ylbenzene;2-(1,1-difluoroethyl)-4-propan-2-yl-1-propan-2-yloxybenzene;1-ethoxy-2-fluoro-4-propan-2-ylbenzene;1-ethyl-4-propan-2-ylbenzene;1-(1-fluoroethylsulfonyl)-4-propan-2-ylbenzene;2-fluoro-1-(3-methoxyprop-1-ynyl)-4-propan-2-ylbenzene;2-methoxy-1-(2-methylpropoxy)-4-propan-2-ylbenzene;1-methoxy-4-propan-2-yl-2-propoxybenzene;1-[(2-methylpropan-2-yl)oxy]-4-propan-2-ylbenzene;1-pentyl-4-propan-2-ylbenzene;1-phenylmethoxy-4-propan-2-ylbenzene
SMILESCC(C)Oc1ccc(C(C)C)cc1C(C)(F)F.CC(C)c1ccc(C2CCCCC2)cc1.CC(C)c1ccc(Cc2ccccc2)cc1.CC(C)c1ccc(OC(C)(C)C)cc1.CC(C)c1ccc(OCc2ccccc2)cc1.CC(C)c1ccc(S(=O)(=O)C(C)F)cc1.CCCCCc1ccc(C(C)C)cc1.CCCOc1cc(C(C)C)ccc1OC.CCOc1ccc(C(C)C)cc1F.CCOc1ccc(C(C)C)cc1OCC.CCc1ccc(C(C)C)cc1.COCC#Cc1ccc(C(C)C)cc1F.COc1cc(C(C)C)ccc1OCC(C)C
InChIInChI=1S/C16H18O.C16H18.C15H22.C14H20F2O.C14H22O2.C14H22.C13H15FO.2C13H20O2.C13H20O.C11H15FO2S.C11H15FO.C11H16/c1-13(2)15-8-10-16(11-9-15)17-12-14-6-4-3-5-7-14;1-13(2)16-10-8-15(9-11-16)12-14-6-4-3-5-7-14;1-12(2)13-8-10-15(11-9-13)14-6-4-3-5-7-14;1-9(2)11-6-7-13(17-10(3)4)12(8-11)14(5,15)16;1-10(2)9-16-13-7-6-12(11(3)4)8-14(13)15-5;1-4-5-6-7-13-8-10-14(11-9-13)12(2)3;1-10(2)12-7-6-11(13(14)9-12)5-4-8-15-3;1-5-8-15-13-9-11(10(2)3)6-7-12(13)14-4;1-5-14-12-8-7-11(10(3)4)9-13(12)15-6-2;1-10(2)11-6-8-12(9-7-11)14-13(3,4)5;1-8(2)10-4-6-11(7-5-10)15(13,14)9(3)12;1-4-13-11-6-5-9(8(2)3)7-10(11)12;1-4-10-5-7-11(8-6-10)9(2)3/h3-11,13H,12H2,1-2H3;3-11,13H,12H2,1-2H3;8-12,14H,3-7H2,1-2H3;6-10H,1-5H3;6-8,10-11H,9H2,1-5H3;8-12H,4-7H2,1-3H3;6-7,9-10H,8H2,1-3H3;6-7,9-10H,5,8H2,1-4H3;7-10H,5-6H2,1-4H3;6-10H,1-5H3;4-9H,1-3H3;5-8H,4H2,1-3H3;5-9H,4H2,1-3H3
InChIKeyUDRZNPKPDIVQMJ-UHFFFAOYSA-N
XLogP50.52
TPSA135.67 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds45
Heavy Atoms193
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002669.90
LogP ≤ 550.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 1-benzyl-4-propan-2-ylbenzene;1-cyclohexyl-4-propan-2-ylbenzene;1,2-diethoxy-4-propan-2-ylbenzene;2-(1,1-difluoroethyl)-4-propan-2-yl-1-propan-2-yloxybenzene;1-ethoxy-2-fluoro-4-propan-2-ylbenzene;1-ethyl-4-propan-2-ylbenzene;1-(1-fluoroethylsulfonyl)-4-propan-2-ylbenzene;2-fluoro-1-(3-methoxyprop-1-ynyl)-4-propan-2-ylbenzene;2-methoxy-1-(2-methylpropoxy)-4-propan-2-ylbenzene;1-methoxy-4-propan-2-yl-2-propoxybenzene;1-[(2-methylpropan-2-yl)oxy]-4-propan-2-ylbenzene;1-pentyl-4-propan-2-ylbenzene;1-phenylmethoxy-4-propan-2-ylbenzene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-propan-2-ylbenzene;1-cyclohexyl-4-propan-2-ylbenzene;1,2-diethoxy-4-propan-2-ylbenzene;2-(1,1-difluoroethyl)-4-propan-2-yl-1-propan-2-yloxybenzene;1-ethoxy-2-fluoro-4-propan-2-ylbenzene;1-ethyl-4-propan-2-ylbenzene;1-(1-fluoroethylsulfonyl)-4-propan-2-ylbenzene;2-fluoro-1-(3-methoxyprop-1-ynyl)-4-propan-2-ylbenzene;2-methoxy-1-(2-methylpropoxy)-4-propan-2-ylbenzene;1-methoxy-4-propan-2-yl-2-propoxybenzene;1-[(2-methylpropan-2-yl)oxy]-4-propan-2-ylbenzene;1-pentyl-4-propan-2-ylbenzene;1-phenylmethoxy-4-propan-2-ylbenzene?
The IUPAC name of 1-benzyl-4-propan-2-ylbenzene;1-cyclohexyl-4-propan-2-ylbenzene;1,2-diethoxy-4-propan-2-ylbenzene;2-(1,1-difluoroethyl)-4-propan-2-yl-1-propan-2-yloxybenzene;1-ethoxy-2-fluoro-4-propan-2-ylbenzene;1-ethyl-4-propan-2-ylbenzene;1-(1-fluoroethylsulfonyl)-4-propan-2-ylbenzene;2-fluoro-1-(3-methoxyprop-1-ynyl)-4-propan-2-ylbenzene;2-methoxy-1-(2-methylpropoxy)-4-propan-2-ylbenzene;1-methoxy-4-propan-2-yl-2-propoxybenzene;1-[(2-methylpropan-2-yl)oxy]-4-propan-2-ylbenzene;1-pentyl-4-propan-2-ylbenzene;1-phenylmethoxy-4-propan-2-ylbenzene (CID 161063498) is 1-benzyl-4-propan-2-ylbenzene;1-cyclohexyl-4-propan-2-ylbenzene;1,2-diethoxy-4-propan-2-ylbenzene;2-(1,1-difluoroethyl)-4-propan-2-yl-1-propan-2-yloxybenzene;1-ethoxy-2-fluoro-4-propan-2-ylbenzene;1-ethyl-4-propan-2-ylbenzene;1-(1-fluoroethylsulfonyl)-4-propan-2-ylbenzene;2-fluoro-1-(3-methoxyprop-1-ynyl)-4-propan-2-ylbenzene;2-methoxy-1-(2-methylpropoxy)-4-propan-2-ylbenzene;1-methoxy-4-propan-2-yl-2-propoxybenzene;1-[(2-methylpropan-2-yl)oxy]-4-propan-2-ylbenzene;1-pentyl-4-propan-2-ylbenzene;1-phenylmethoxy-4-propan-2-ylbenzene.
What is the SMILES notation for 1-benzyl-4-propan-2-ylbenzene;1-cyclohexyl-4-propan-2-ylbenzene;1,2-diethoxy-4-propan-2-ylbenzene;2-(1,1-difluoroethyl)-4-propan-2-yl-1-propan-2-yloxybenzene;1-ethoxy-2-fluoro-4-propan-2-ylbenzene;1-ethyl-4-propan-2-ylbenzene;1-(1-fluoroethylsulfonyl)-4-propan-2-ylbenzene;2-fluoro-1-(3-methoxyprop-1-ynyl)-4-propan-2-ylbenzene;2-methoxy-1-(2-methylpropoxy)-4-propan-2-ylbenzene;1-methoxy-4-propan-2-yl-2-propoxybenzene;1-[(2-methylpropan-2-yl)oxy]-4-propan-2-ylbenzene;1-pentyl-4-propan-2-ylbenzene;1-phenylmethoxy-4-propan-2-ylbenzene?
The canonical SMILES for 1-benzyl-4-propan-2-ylbenzene;1-cyclohexyl-4-propan-2-ylbenzene;1,2-diethoxy-4-propan-2-ylbenzene;2-(1,1-difluoroethyl)-4-propan-2-yl-1-propan-2-yloxybenzene;1-ethoxy-2-fluoro-4-propan-2-ylbenzene;1-ethyl-4-propan-2-ylbenzene;1-(1-fluoroethylsulfonyl)-4-propan-2-ylbenzene;2-fluoro-1-(3-methoxyprop-1-ynyl)-4-propan-2-ylbenzene;2-methoxy-1-(2-methylpropoxy)-4-propan-2-ylbenzene;1-methoxy-4-propan-2-yl-2-propoxybenzene;1-[(2-methylpropan-2-yl)oxy]-4-propan-2-ylbenzene;1-pentyl-4-propan-2-ylbenzene;1-phenylmethoxy-4-propan-2-ylbenzene is CC(C)Oc1ccc(C(C)C)cc1C(C)(F)F.CC(C)c1ccc(C2CCCCC2)cc1.CC(C)c1ccc(Cc2ccccc2)cc1.CC(C)c1ccc(OC(C)(C)C)cc1.CC(C)c1ccc(OCc2ccccc2)cc1.CC(C)c1ccc(S(=O)(=O)C(C)F)cc1.CCCCCc1ccc(C(C)C)cc1.CCCOc1cc(C(C)C)ccc1OC.CCOc1ccc(C(C)C)cc1F.CCOc1ccc(C(C)C)cc1OCC.CCc1ccc(C(C)C)cc1.COCC#Cc1ccc(C(C)C)cc1F.COc1cc(C(C)C)ccc1OCC(C)C.
What is the InChIKey of 1-benzyl-4-propan-2-ylbenzene;1-cyclohexyl-4-propan-2-ylbenzene;1,2-diethoxy-4-propan-2-ylbenzene;2-(1,1-difluoroethyl)-4-propan-2-yl-1-propan-2-yloxybenzene;1-ethoxy-2-fluoro-4-propan-2-ylbenzene;1-ethyl-4-propan-2-ylbenzene;1-(1-fluoroethylsulfonyl)-4-propan-2-ylbenzene;2-fluoro-1-(3-methoxyprop-1-ynyl)-4-propan-2-ylbenzene;2-methoxy-1-(2-methylpropoxy)-4-propan-2-ylbenzene;1-methoxy-4-propan-2-yl-2-propoxybenzene;1-[(2-methylpropan-2-yl)oxy]-4-propan-2-ylbenzene;1-pentyl-4-propan-2-ylbenzene;1-phenylmethoxy-4-propan-2-ylbenzene?
The InChIKey is UDRZNPKPDIVQMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O.C16H18.C15H22.C14H20F2O.C14H22O2.C14H22.C13H15FO.2C13H20O2.C13H20O.C11H15FO2S.C11H15FO.C11H16/c1-13(2)15-8-10-16(11-9-15)17-12-14-6-4-3-5-7-14;1-13(2)16-10-8-15(9-11-16)12-14-6-4-3-5-7-14;1-12(2)13-8-10-15(11-9-13)14-6-4-3-5-7-14;1-9(2)11-6-7-13(17-10(3)4)12(8-11)14(5,15)16;1-10(2)9-16-13-7-6-12(11(3)4)8-14(13)15-5;1-4-5-6-7-13-8-10-14(11-9-13)12(2)3;1-10(2)12-7-6-11(13(14)9-12)5-4-8-15-3;1-5-8-15-13-9-11(10(2)3)6-7-12(13)14-4;1-5-14-12-8-7-11(10(3)4)9-13(12)15-6-2;1-10(2)11-6-8-12(9-7-11)14-13(3,4)5;1-8(2)10-4-6-11(7-5-10)15(13,14)9(3)12;1-4-13-11-6-5-9(8(2)3)7-10(11)12;1-4-10-5-7-11(8-6-10)9(2)3/h3-11,13H,12H2,1-2H3;3-11,13H,12H2,1-2H3;8-12,14H,3-7H2,1-2H3;6-10H,1-5H3;6-8,10-11H,9H2,1-5H3;8-12H,4-7H2,1-3H3;6-7,9-10H,8H2,1-3H3;6-7,9-10H,5,8H2,1-4H3;7-10H,5-6H2,1-4H3;6-10H,1-5H3;4-9H,1-3H3;5-8H,4H2,1-3H3;5-9H,4H2,1-3H3.
What are the key properties of 1-benzyl-4-propan-2-ylbenzene;1-cyclohexyl-4-propan-2-ylbenzene;1,2-diethoxy-4-propan-2-ylbenzene;2-(1,1-difluoroethyl)-4-propan-2-yl-1-propan-2-yloxybenzene;1-ethoxy-2-fluoro-4-propan-2-ylbenzene;1-ethyl-4-propan-2-ylbenzene;1-(1-fluoroethylsulfonyl)-4-propan-2-ylbenzene;2-fluoro-1-(3-methoxyprop-1-ynyl)-4-propan-2-ylbenzene;2-methoxy-1-(2-methylpropoxy)-4-propan-2-ylbenzene;1-methoxy-4-propan-2-yl-2-propoxybenzene;1-[(2-methylpropan-2-yl)oxy]-4-propan-2-ylbenzene;1-pentyl-4-propan-2-ylbenzene;1-phenylmethoxy-4-propan-2-ylbenzene?
1-benzyl-4-propan-2-ylbenzene;1-cyclohexyl-4-propan-2-ylbenzene;1,2-diethoxy-4-propan-2-ylbenzene;2-(1,1-difluoroethyl)-4-propan-2-yl-1-propan-2-yloxybenzene;1-ethoxy-2-fluoro-4-propan-2-ylbenzene;1-ethyl-4-propan-2-ylbenzene;1-(1-fluoroethylsulfonyl)-4-propan-2-ylbenzene;2-fluoro-1-(3-methoxyprop-1-ynyl)-4-propan-2-ylbenzene;2-methoxy-1-(2-methylpropoxy)-4-propan-2-ylbenzene;1-methoxy-4-propan-2-yl-2-propoxybenzene;1-[(2-methylpropan-2-yl)oxy]-4-propan-2-ylbenzene;1-pentyl-4-propan-2-ylbenzene;1-phenylmethoxy-4-propan-2-ylbenzene has a molecular weight of 2669.90 g/mol, XLogP of 50.52, 45 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-propan-2-ylbenzene;1-cyclohexyl-4-propan-2-ylbenzene;1,2-diethoxy-4-propan-2-ylbenzene;2-(1,1-difluoroethyl)-4-propan-2-yl-1-propan-2-yloxybenzene;1-ethoxy-2-fluoro-4-propan-2-ylbenzene;1-ethyl-4-propan-2-ylbenzene;1-(1-fluoroethylsulfonyl)-4-propan-2-ylbenzene;2-fluoro-1-(3-methoxyprop-1-ynyl)-4-propan-2-ylbenzene;2-methoxy-1-(2-methylpropoxy)-4-propan-2-ylbenzene;1-methoxy-4-propan-2-yl-2-propoxybenzene;1-[(2-methylpropan-2-yl)oxy]-4-propan-2-ylbenzene;1-pentyl-4-propan-2-ylbenzene;1-phenylmethoxy-4-propan-2-ylbenzene is sourced from PubChem (CID 161063498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).