1-butoxy-4-propan-2-ylbenzene;1-butyl-4-propan-2-ylbenzene;1-tert-butyl-4-propan-2-ylbenzene;1,4-di(propan-2-yl)benzene;1-(2-fluoro-4-propan-2-ylphenyl)-2-methylpropan-2-ol;1-(2-methoxyethoxy)-4-propan-2-ylbenzene;bis(2-methoxy-1-(2-methoxyethoxy)-4-propan-2-ylbenzene);1-(3-methylbutoxy)-4-propan-2-ylbenzene;1-(phenoxymethyl)-4-propan-2-ylbenzene;4-propan-2-yl-N,N-dipropylbenzenesulfonamide;1-(4-propan-2-ylphenyl)cyclopentan-1-ol;1-propan-2-yl-4-propoxybenzene;1-propan-2-yl-4-propylbenzene

C185H276FNO16S — CID 159749470

IUPAC1-butoxy-4-propan-2-ylbenzene;1-butyl-4-propan-2-ylbenzene;1-tert-butyl-4-propan-2-ylbenzene;1,4-di(propan-2-yl)benzene;1-(2-fluoro-4-propan-2-ylphenyl)-2-methylpropan-2-ol;1-(2-methoxyethoxy)-4-propan-2-ylbenzene;bis(2-methoxy-1-(2-methoxyethoxy)-4-propan-2-ylbenzene);1-(3-methylbutoxy)-4-propan-2-ylbenzene;1-(phenoxymethyl)-4-propan-2-ylbenzene;4-propan-2-yl-N,N-dipropylbenzenesulfonamide;1-(4-propan-2-ylphenyl)cyclopentan-1-ol;1-propan-2-yl-4-propoxybenzene;1-propan-2-yl-4-propylbenzene
SMILESCC(C)CCOc1ccc(C(C)C)cc1.CC(C)c1ccc(C(C)(C)C)cc1.CC(C)c1ccc(C(C)C)cc1.CC(C)c1ccc(C2(O)CCCC2)cc1.CC(C)c1ccc(CC(C)(C)O)c(F)c1.CC(C)c1ccc(COc2ccccc2)cc1.CCCCOc1ccc(C(C)C)cc1.CCCCc1ccc(C(C)C)cc1.CCCN(CCC)S(=O)(=O)c1ccc(C(C)C)cc1.CCCOc1ccc(C(C)C)cc1.CCCc1ccc(C(C)C)cc1.COCCOc1ccc(C(C)C)cc1.COCCOc1ccc(C(C)C)cc1OC.COCCOc1ccc(C(C)C)cc1OC
InChIInChI=1S/C16H18O.C15H25NO2S.C14H20O.C14H22O.C13H19FO.2C13H20O3.C13H20O.2C13H20.C12H18O2.C12H18O.2C12H18/c1-13(2)15-10-8-14(9-11-15)12-17-16-6-4-3-5-7-16;1-5-11-16(12-6-2)19(17,18)15-9-7-14(8-10-15)13(3)4;1-11(2)12-5-7-13(8-6-12)14(15)9-3-4-10-14;1-11(2)9-10-15-14-7-5-13(6-8-14)12(3)4;1-9(2)10-5-6-11(12(14)7-10)8-13(3,4)15;2*1-10(2)11-5-6-12(13(9-11)15-4)16-8-7-14-3;1-4-5-10-14-13-8-6-12(7-9-13)11(2)3;1-10(2)11-6-8-12(9-7-11)13(3,4)5;1-4-5-6-12-7-9-13(10-8-12)11(2)3;1-10(2)11-4-6-12(7-5-11)14-9-8-13-3;1-4-9-13-12-7-5-11(6-8-12)10(2)3;1-9(2)11-5-7-12(8-6-11)10(3)4;1-4-5-11-6-8-12(9-7-11)10(2)3/h3-11,13H,12H2,1-2H3;7-10,13H,5-6,11-12H2,1-4H3;5-8,11,15H,3-4,9-10H2,1-2H3;5-8,11-12H,9-10H2,1-4H3;5-7,9,15H,8H2,1-4H3;2*5-6,9-10H,7-8H2,1-4H3;6-9,11H,4-5,10H2,1-3H3;6-10H,1-5H3;7-11H,4-6H2,1-3H3;4-7,10H,8-9H2,1-3H3;5-8,10H,4,9H2,1-3H3;5-10H,1-4H3;6-10H,4-5H2,1-3H3
InChIKeyNDLVLCRQBOEXAR-UHFFFAOYSA-N
MW2821.30 g/mol
LogP51.15
Rot. Bonds57

About 1-butoxy-4-propan-2-ylbenzene;1-butyl-4-propan-2-ylbenzene;1-tert-butyl-4-propan-2-ylbenzene;1,4-di(propan-2-yl)benzene;1-(2-fluoro-4-propan-2-ylphenyl)-2-methylpropan-2-ol;1-(2-methoxyethoxy)-4-propan-2-ylbenzene;bis(2-methoxy-1-(2-methoxyethoxy)-4-propan-2-ylbenzene);1-(3-methylbutoxy)-4-propan-2-ylbenzene;1-(phenoxymethyl)-4-propan-2-ylbenzene;4-propan-2-yl-N,N-dipropylbenzenesulfonamide;1-(4-propan-2-ylphenyl)cyclopentan-1-ol;1-propan-2-yl-4-propoxybenzene;1-propan-2-yl-4-propylbenzene

1-butoxy-4-propan-2-ylbenzene;1-butyl-4-propan-2-ylbenzene;1-tert-butyl-4-propan-2-ylbenzene;1,4-di(propan-2-yl)benzene;1-(2-fluoro-4-propan-2-ylphenyl)-2-methylpropan-2-ol;1-(2-methoxyethoxy)-4-propan-2-ylbenzene;bis(2-methoxy-1-(2-methoxyethoxy)-4-propan-2-ylbenzene);1-(3-methylbutoxy)-4-propan-2-ylbenzene;1-(phenoxymethyl)-4-propan-2-ylbenzene;4-propan-2-yl-N,N-dipropylbenzenesulfonamide;1-(4-propan-2-ylphenyl)cyclopentan-1-ol;1-propan-2-yl-4-propoxybenzene;1-propan-2-yl-4-propylbenzene (PubChem CID 159749470) has the molecular formula C185H276FNO16S and a molecular weight of 2821.30 g/mol. Its IUPAC name is 1-butoxy-4-propan-2-ylbenzene;1-butyl-4-propan-2-ylbenzene;1-tert-butyl-4-propan-2-ylbenzene;1,4-di(propan-2-yl)benzene;1-(2-fluoro-4-propan-2-ylphenyl)-2-methylpropan-2-ol;1-(2-methoxyethoxy)-4-propan-2-ylbenzene;bis(2-methoxy-1-(2-methoxyethoxy)-4-propan-2-ylbenzene);1-(3-methylbutoxy)-4-propan-2-ylbenzene;1-(phenoxymethyl)-4-propan-2-ylbenzene;4-propan-2-yl-N,N-dipropylbenzenesulfonamide;1-(4-propan-2-ylphenyl)cyclopentan-1-ol;1-propan-2-yl-4-propoxybenzene;1-propan-2-yl-4-propylbenzene.

Molecular Properties

Compound Name1-butoxy-4-propan-2-ylbenzene;1-butyl-4-propan-2-ylbenzene;1-tert-butyl-4-propan-2-ylbenzene;1,4-di(propan-2-yl)benzene;1-(2-fluoro-4-propan-2-ylphenyl)-2-methylpropan-2-ol;1-(2-methoxyethoxy)-4-propan-2-ylbenzene;bis(2-methoxy-1-(2-methoxyethoxy)-4-propan-2-ylbenzene);1-(3-methylbutoxy)-4-propan-2-ylbenzene;1-(phenoxymethyl)-4-propan-2-ylbenzene;4-propan-2-yl-N,N-dipropylbenzenesulfonamide;1-(4-propan-2-ylphenyl)cyclopentan-1-ol;1-propan-2-yl-4-propoxybenzene;1-propan-2-yl-4-propylbenzene
PubChem CID159749470
Molecular FormulaC185H276FNO16S
Molecular Weight2821.30 g/mol
Exact Mass2819.05
IUPAC Name1-butoxy-4-propan-2-ylbenzene;1-butyl-4-propan-2-ylbenzene;1-tert-butyl-4-propan-2-ylbenzene;1,4-di(propan-2-yl)benzene;1-(2-fluoro-4-propan-2-ylphenyl)-2-methylpropan-2-ol;1-(2-methoxyethoxy)-4-propan-2-ylbenzene;bis(2-methoxy-1-(2-methoxyethoxy)-4-propan-2-ylbenzene);1-(3-methylbutoxy)-4-propan-2-ylbenzene;1-(phenoxymethyl)-4-propan-2-ylbenzene;4-propan-2-yl-N,N-dipropylbenzenesulfonamide;1-(4-propan-2-ylphenyl)cyclopentan-1-ol;1-propan-2-yl-4-propoxybenzene;1-propan-2-yl-4-propylbenzene
SMILESCC(C)CCOc1ccc(C(C)C)cc1.CC(C)c1ccc(C(C)(C)C)cc1.CC(C)c1ccc(C(C)C)cc1.CC(C)c1ccc(C2(O)CCCC2)cc1.CC(C)c1ccc(CC(C)(C)O)c(F)c1.CC(C)c1ccc(COc2ccccc2)cc1.CCCCOc1ccc(C(C)C)cc1.CCCCc1ccc(C(C)C)cc1.CCCN(CCC)S(=O)(=O)c1ccc(C(C)C)cc1.CCCOc1ccc(C(C)C)cc1.CCCc1ccc(C(C)C)cc1.COCCOc1ccc(C(C)C)cc1.COCCOc1ccc(C(C)C)cc1OC.COCCOc1ccc(C(C)C)cc1OC
InChIInChI=1S/C16H18O.C15H25NO2S.C14H20O.C14H22O.C13H19FO.2C13H20O3.C13H20O.2C13H20.C12H18O2.C12H18O.2C12H18/c1-13(2)15-10-8-14(9-11-15)12-17-16-6-4-3-5-7-16;1-5-11-16(12-6-2)19(17,18)15-9-7-14(8-10-15)13(3)4;1-11(2)12-5-7-13(8-6-12)14(15)9-3-4-10-14;1-11(2)9-10-15-14-7-5-13(6-8-14)12(3)4;1-9(2)10-5-6-11(12(14)7-10)8-13(3,4)15;2*1-10(2)11-5-6-12(13(9-11)15-4)16-8-7-14-3;1-4-5-10-14-13-8-6-12(7-9-13)11(2)3;1-10(2)11-6-8-12(9-7-11)13(3,4)5;1-4-5-6-12-7-9-13(10-8-12)11(2)3;1-10(2)11-4-6-12(7-5-11)14-9-8-13-3;1-4-9-13-12-7-5-11(6-8-12)10(2)3;1-9(2)11-5-7-12(8-6-11)10(3)4;1-4-5-11-6-8-12(9-7-11)10(2)3/h3-11,13H,12H2,1-2H3;7-10,13H,5-6,11-12H2,1-4H3;5-8,11,15H,3-4,9-10H2,1-2H3;5-8,11-12H,9-10H2,1-4H3;5-7,9,15H,8H2,1-4H3;2*5-6,9-10H,7-8H2,1-4H3;6-9,11H,4-5,10H2,1-3H3;6-10H,1-5H3;7-11H,4-6H2,1-3H3;4-7,10H,8-9H2,1-3H3;5-8,10H,4,9H2,1-3H3;5-10H,1-4H3;6-10H,4-5H2,1-3H3
InChIKeyNDLVLCRQBOEXAR-UHFFFAOYSA-N
XLogP51.15
TPSA188.60 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds57
Heavy Atoms204
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002821.30
LogP ≤ 551.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 1-butoxy-4-propan-2-ylbenzene;1-butyl-4-propan-2-ylbenzene;1-tert-butyl-4-propan-2-ylbenzene;1,4-di(propan-2-yl)benzene;1-(2-fluoro-4-propan-2-ylphenyl)-2-methylpropan-2-ol;1-(2-methoxyethoxy)-4-propan-2-ylbenzene;bis(2-methoxy-1-(2-methoxyethoxy)-4-propan-2-ylbenzene);1-(3-methylbutoxy)-4-propan-2-ylbenzene;1-(phenoxymethyl)-4-propan-2-ylbenzene;4-propan-2-yl-N,N-dipropylbenzenesulfonamide;1-(4-propan-2-ylphenyl)cyclopentan-1-ol;1-propan-2-yl-4-propoxybenzene;1-propan-2-yl-4-propylbenzene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-butoxy-4-propan-2-ylbenzene;1-butyl-4-propan-2-ylbenzene;1-tert-butyl-4-propan-2-ylbenzene;1,4-di(propan-2-yl)benzene;1-(2-fluoro-4-propan-2-ylphenyl)-2-methylpropan-2-ol;1-(2-methoxyethoxy)-4-propan-2-ylbenzene;bis(2-methoxy-1-(2-methoxyethoxy)-4-propan-2-ylbenzene);1-(3-methylbutoxy)-4-propan-2-ylbenzene;1-(phenoxymethyl)-4-propan-2-ylbenzene;4-propan-2-yl-N,N-dipropylbenzenesulfonamide;1-(4-propan-2-ylphenyl)cyclopentan-1-ol;1-propan-2-yl-4-propoxybenzene;1-propan-2-yl-4-propylbenzene?
The IUPAC name of 1-butoxy-4-propan-2-ylbenzene;1-butyl-4-propan-2-ylbenzene;1-tert-butyl-4-propan-2-ylbenzene;1,4-di(propan-2-yl)benzene;1-(2-fluoro-4-propan-2-ylphenyl)-2-methylpropan-2-ol;1-(2-methoxyethoxy)-4-propan-2-ylbenzene;bis(2-methoxy-1-(2-methoxyethoxy)-4-propan-2-ylbenzene);1-(3-methylbutoxy)-4-propan-2-ylbenzene;1-(phenoxymethyl)-4-propan-2-ylbenzene;4-propan-2-yl-N,N-dipropylbenzenesulfonamide;1-(4-propan-2-ylphenyl)cyclopentan-1-ol;1-propan-2-yl-4-propoxybenzene;1-propan-2-yl-4-propylbenzene (CID 159749470) is 1-butoxy-4-propan-2-ylbenzene;1-butyl-4-propan-2-ylbenzene;1-tert-butyl-4-propan-2-ylbenzene;1,4-di(propan-2-yl)benzene;1-(2-fluoro-4-propan-2-ylphenyl)-2-methylpropan-2-ol;1-(2-methoxyethoxy)-4-propan-2-ylbenzene;bis(2-methoxy-1-(2-methoxyethoxy)-4-propan-2-ylbenzene);1-(3-methylbutoxy)-4-propan-2-ylbenzene;1-(phenoxymethyl)-4-propan-2-ylbenzene;4-propan-2-yl-N,N-dipropylbenzenesulfonamide;1-(4-propan-2-ylphenyl)cyclopentan-1-ol;1-propan-2-yl-4-propoxybenzene;1-propan-2-yl-4-propylbenzene.
What is the SMILES notation for 1-butoxy-4-propan-2-ylbenzene;1-butyl-4-propan-2-ylbenzene;1-tert-butyl-4-propan-2-ylbenzene;1,4-di(propan-2-yl)benzene;1-(2-fluoro-4-propan-2-ylphenyl)-2-methylpropan-2-ol;1-(2-methoxyethoxy)-4-propan-2-ylbenzene;bis(2-methoxy-1-(2-methoxyethoxy)-4-propan-2-ylbenzene);1-(3-methylbutoxy)-4-propan-2-ylbenzene;1-(phenoxymethyl)-4-propan-2-ylbenzene;4-propan-2-yl-N,N-dipropylbenzenesulfonamide;1-(4-propan-2-ylphenyl)cyclopentan-1-ol;1-propan-2-yl-4-propoxybenzene;1-propan-2-yl-4-propylbenzene?
The canonical SMILES for 1-butoxy-4-propan-2-ylbenzene;1-butyl-4-propan-2-ylbenzene;1-tert-butyl-4-propan-2-ylbenzene;1,4-di(propan-2-yl)benzene;1-(2-fluoro-4-propan-2-ylphenyl)-2-methylpropan-2-ol;1-(2-methoxyethoxy)-4-propan-2-ylbenzene;bis(2-methoxy-1-(2-methoxyethoxy)-4-propan-2-ylbenzene);1-(3-methylbutoxy)-4-propan-2-ylbenzene;1-(phenoxymethyl)-4-propan-2-ylbenzene;4-propan-2-yl-N,N-dipropylbenzenesulfonamide;1-(4-propan-2-ylphenyl)cyclopentan-1-ol;1-propan-2-yl-4-propoxybenzene;1-propan-2-yl-4-propylbenzene is CC(C)CCOc1ccc(C(C)C)cc1.CC(C)c1ccc(C(C)(C)C)cc1.CC(C)c1ccc(C(C)C)cc1.CC(C)c1ccc(C2(O)CCCC2)cc1.CC(C)c1ccc(CC(C)(C)O)c(F)c1.CC(C)c1ccc(COc2ccccc2)cc1.CCCCOc1ccc(C(C)C)cc1.CCCCc1ccc(C(C)C)cc1.CCCN(CCC)S(=O)(=O)c1ccc(C(C)C)cc1.CCCOc1ccc(C(C)C)cc1.CCCc1ccc(C(C)C)cc1.COCCOc1ccc(C(C)C)cc1.COCCOc1ccc(C(C)C)cc1OC.COCCOc1ccc(C(C)C)cc1OC.
What is the InChIKey of 1-butoxy-4-propan-2-ylbenzene;1-butyl-4-propan-2-ylbenzene;1-tert-butyl-4-propan-2-ylbenzene;1,4-di(propan-2-yl)benzene;1-(2-fluoro-4-propan-2-ylphenyl)-2-methylpropan-2-ol;1-(2-methoxyethoxy)-4-propan-2-ylbenzene;bis(2-methoxy-1-(2-methoxyethoxy)-4-propan-2-ylbenzene);1-(3-methylbutoxy)-4-propan-2-ylbenzene;1-(phenoxymethyl)-4-propan-2-ylbenzene;4-propan-2-yl-N,N-dipropylbenzenesulfonamide;1-(4-propan-2-ylphenyl)cyclopentan-1-ol;1-propan-2-yl-4-propoxybenzene;1-propan-2-yl-4-propylbenzene?
The InChIKey is NDLVLCRQBOEXAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O.C15H25NO2S.C14H20O.C14H22O.C13H19FO.2C13H20O3.C13H20O.2C13H20.C12H18O2.C12H18O.2C12H18/c1-13(2)15-10-8-14(9-11-15)12-17-16-6-4-3-5-7-16;1-5-11-16(12-6-2)19(17,18)15-9-7-14(8-10-15)13(3)4;1-11(2)12-5-7-13(8-6-12)14(15)9-3-4-10-14;1-11(2)9-10-15-14-7-5-13(6-8-14)12(3)4;1-9(2)10-5-6-11(12(14)7-10)8-13(3,4)15;2*1-10(2)11-5-6-12(13(9-11)15-4)16-8-7-14-3;1-4-5-10-14-13-8-6-12(7-9-13)11(2)3;1-10(2)11-6-8-12(9-7-11)13(3,4)5;1-4-5-6-12-7-9-13(10-8-12)11(2)3;1-10(2)11-4-6-12(7-5-11)14-9-8-13-3;1-4-9-13-12-7-5-11(6-8-12)10(2)3;1-9(2)11-5-7-12(8-6-11)10(3)4;1-4-5-11-6-8-12(9-7-11)10(2)3/h3-11,13H,12H2,1-2H3;7-10,13H,5-6,11-12H2,1-4H3;5-8,11,15H,3-4,9-10H2,1-2H3;5-8,11-12H,9-10H2,1-4H3;5-7,9,15H,8H2,1-4H3;2*5-6,9-10H,7-8H2,1-4H3;6-9,11H,4-5,10H2,1-3H3;6-10H,1-5H3;7-11H,4-6H2,1-3H3;4-7,10H,8-9H2,1-3H3;5-8,10H,4,9H2,1-3H3;5-10H,1-4H3;6-10H,4-5H2,1-3H3.
What are the key properties of 1-butoxy-4-propan-2-ylbenzene;1-butyl-4-propan-2-ylbenzene;1-tert-butyl-4-propan-2-ylbenzene;1,4-di(propan-2-yl)benzene;1-(2-fluoro-4-propan-2-ylphenyl)-2-methylpropan-2-ol;1-(2-methoxyethoxy)-4-propan-2-ylbenzene;bis(2-methoxy-1-(2-methoxyethoxy)-4-propan-2-ylbenzene);1-(3-methylbutoxy)-4-propan-2-ylbenzene;1-(phenoxymethyl)-4-propan-2-ylbenzene;4-propan-2-yl-N,N-dipropylbenzenesulfonamide;1-(4-propan-2-ylphenyl)cyclopentan-1-ol;1-propan-2-yl-4-propoxybenzene;1-propan-2-yl-4-propylbenzene?
1-butoxy-4-propan-2-ylbenzene;1-butyl-4-propan-2-ylbenzene;1-tert-butyl-4-propan-2-ylbenzene;1,4-di(propan-2-yl)benzene;1-(2-fluoro-4-propan-2-ylphenyl)-2-methylpropan-2-ol;1-(2-methoxyethoxy)-4-propan-2-ylbenzene;bis(2-methoxy-1-(2-methoxyethoxy)-4-propan-2-ylbenzene);1-(3-methylbutoxy)-4-propan-2-ylbenzene;1-(phenoxymethyl)-4-propan-2-ylbenzene;4-propan-2-yl-N,N-dipropylbenzenesulfonamide;1-(4-propan-2-ylphenyl)cyclopentan-1-ol;1-propan-2-yl-4-propoxybenzene;1-propan-2-yl-4-propylbenzene has a molecular weight of 2821.30 g/mol, XLogP of 51.15, 57 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-4-propan-2-ylbenzene;1-butyl-4-propan-2-ylbenzene;1-tert-butyl-4-propan-2-ylbenzene;1,4-di(propan-2-yl)benzene;1-(2-fluoro-4-propan-2-ylphenyl)-2-methylpropan-2-ol;1-(2-methoxyethoxy)-4-propan-2-ylbenzene;bis(2-methoxy-1-(2-methoxyethoxy)-4-propan-2-ylbenzene);1-(3-methylbutoxy)-4-propan-2-ylbenzene;1-(phenoxymethyl)-4-propan-2-ylbenzene;4-propan-2-yl-N,N-dipropylbenzenesulfonamide;1-(4-propan-2-ylphenyl)cyclopentan-1-ol;1-propan-2-yl-4-propoxybenzene;1-propan-2-yl-4-propylbenzene is sourced from PubChem (CID 159749470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).