1-butan-2-yl-4-[1-(4-methoxybutoxy)ethoxy]benzene;hexakis(4-butan-2-ylphenol);4-[1-(4-butan-2-ylphenoxy)ethoxy]butyl acetate;bis(4-[1-(4-butan-2-ylphenoxy)ethoxy]butyl benzoate);2-[1-(4-butan-2-ylphenoxy)ethoxy]ethanamine;2-[1-(4-butan-2-ylphenoxy)ethoxy]ethanethiol;methane

C170H249NO25S — CID 158766040

IUPAC1-butan-2-yl-4-[1-(4-methoxybutoxy)ethoxy]benzene;hexakis(4-butan-2-ylphenol);4-[1-(4-butan-2-ylphenoxy)ethoxy]butyl acetate;bis(4-[1-(4-butan-2-ylphenoxy)ethoxy]butyl benzoate);2-[1-(4-butan-2-ylphenoxy)ethoxy]ethanamine;2-[1-(4-butan-2-ylphenoxy)ethoxy]ethanethiol;methane
SMILESC.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(C)OCCCCOC(=O)c2ccccc2)cc1.CCC(C)c1ccc(OC(C)OCCCCOC(=O)c2ccccc2)cc1.CCC(C)c1ccc(OC(C)OCCCCOC(C)=O)cc1.CCC(C)c1ccc(OC(C)OCCCCOC)cc1.CCC(C)c1ccc(OC(C)OCCN)cc1.CCC(C)c1ccc(OC(C)OCCS)cc1
InChIInChI=1S/2C23H30O4.C18H28O4.C17H28O3.C14H23NO2.C14H22O2S.6C10H14O.CH4/c2*1-4-18(2)20-12-14-22(15-13-20)27-19(3)25-16-8-9-17-26-23(24)21-10-6-5-7-11-21;1-5-14(2)17-8-10-18(11-9-17)22-16(4)21-13-7-6-12-20-15(3)19;1-5-14(2)16-8-10-17(11-9-16)20-15(3)19-13-7-6-12-18-4;1-4-11(2)13-5-7-14(8-6-13)17-12(3)16-10-9-15;1-4-11(2)13-5-7-14(8-6-13)16-12(3)15-9-10-17;6*1-3-8(2)9-4-6-10(11)7-5-9;/h2*5-7,10-15,18-19H,4,8-9,16-17H2,1-3H3;8-11,14,16H,5-7,12-13H2,1-4H3;8-11,14-15H,5-7,12-13H2,1-4H3;5-8,11-12H,4,9-10,15H2,1-3H3;5-8,11-12,17H,4,9-10H2,1-3H3;6*4-8,11H,3H2,1-2H3;1H4
InChIKeyIPGSGMHABINSQY-UHFFFAOYSA-N
MW2738.91 g/mol
LogP44.65
Rot. Bonds68

About 1-butan-2-yl-4-[1-(4-methoxybutoxy)ethoxy]benzene;hexakis(4-butan-2-ylphenol);4-[1-(4-butan-2-ylphenoxy)ethoxy]butyl acetate;bis(4-[1-(4-butan-2-ylphenoxy)ethoxy]butyl benzoate);2-[1-(4-butan-2-ylphenoxy)ethoxy]ethanamine;2-[1-(4-butan-2-ylphenoxy)ethoxy]ethanethiol;methane

1-butan-2-yl-4-[1-(4-methoxybutoxy)ethoxy]benzene;hexakis(4-butan-2-ylphenol);4-[1-(4-butan-2-ylphenoxy)ethoxy]butyl acetate;bis(4-[1-(4-butan-2-ylphenoxy)ethoxy]butyl benzoate);2-[1-(4-butan-2-ylphenoxy)ethoxy]ethanamine;2-[1-(4-butan-2-ylphenoxy)ethoxy]ethanethiol;methane (PubChem CID 158766040) has the molecular formula C170H249NO25S and a molecular weight of 2738.91 g/mol. Its IUPAC name is 1-butan-2-yl-4-[1-(4-methoxybutoxy)ethoxy]benzene;hexakis(4-butan-2-ylphenol);4-[1-(4-butan-2-ylphenoxy)ethoxy]butyl acetate;bis(4-[1-(4-butan-2-ylphenoxy)ethoxy]butyl benzoate);2-[1-(4-butan-2-ylphenoxy)ethoxy]ethanamine;2-[1-(4-butan-2-ylphenoxy)ethoxy]ethanethiol;methane.

Molecular Properties

Compound Name1-butan-2-yl-4-[1-(4-methoxybutoxy)ethoxy]benzene;hexakis(4-butan-2-ylphenol);4-[1-(4-butan-2-ylphenoxy)ethoxy]butyl acetate;bis(4-[1-(4-butan-2-ylphenoxy)ethoxy]butyl benzoate);2-[1-(4-butan-2-ylphenoxy)ethoxy]ethanamine;2-[1-(4-butan-2-ylphenoxy)ethoxy]ethanethiol;methane
PubChem CID158766040
Molecular FormulaC170H249NO25S
Molecular Weight2738.91 g/mol
Exact Mass2736.80
IUPAC Name1-butan-2-yl-4-[1-(4-methoxybutoxy)ethoxy]benzene;hexakis(4-butan-2-ylphenol);4-[1-(4-butan-2-ylphenoxy)ethoxy]butyl acetate;bis(4-[1-(4-butan-2-ylphenoxy)ethoxy]butyl benzoate);2-[1-(4-butan-2-ylphenoxy)ethoxy]ethanamine;2-[1-(4-butan-2-ylphenoxy)ethoxy]ethanethiol;methane
SMILESC.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(C)OCCCCOC(=O)c2ccccc2)cc1.CCC(C)c1ccc(OC(C)OCCCCOC(=O)c2ccccc2)cc1.CCC(C)c1ccc(OC(C)OCCCCOC(C)=O)cc1.CCC(C)c1ccc(OC(C)OCCCCOC)cc1.CCC(C)c1ccc(OC(C)OCCN)cc1.CCC(C)c1ccc(OC(C)OCCS)cc1
InChIInChI=1S/2C23H30O4.C18H28O4.C17H28O3.C14H23NO2.C14H22O2S.6C10H14O.CH4/c2*1-4-18(2)20-12-14-22(15-13-20)27-19(3)25-16-8-9-17-26-23(24)21-10-6-5-7-11-21;1-5-14(2)17-8-10-18(11-9-17)22-16(4)21-13-7-6-12-20-15(3)19;1-5-14(2)16-8-10-17(11-9-16)20-15(3)19-13-7-6-12-18-4;1-4-11(2)13-5-7-14(8-6-13)17-12(3)16-10-9-15;1-4-11(2)13-5-7-14(8-6-13)16-12(3)15-9-10-17;6*1-3-8(2)9-4-6-10(11)7-5-9;/h2*5-7,10-15,18-19H,4,8-9,16-17H2,1-3H3;8-11,14,16H,5-7,12-13H2,1-4H3;8-11,14-15H,5-7,12-13H2,1-4H3;5-8,11-12H,4,9-10,15H2,1-3H3;5-8,11-12,17H,4,9-10H2,1-3H3;6*4-8,11H,3H2,1-2H3;1H4
InChIKeyIPGSGMHABINSQY-UHFFFAOYSA-N
XLogP44.65
TPSA346.29 Ų
H-Bond Donors8
H-Bond Acceptors27
Rotatable Bonds68
Heavy Atoms197
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002738.91
LogP ≤ 544.65
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 1-butan-2-yl-4-[1-(4-methoxybutoxy)ethoxy]benzene;hexakis(4-butan-2-ylphenol);4-[1-(4-butan-2-ylphenoxy)ethoxy]butyl acetate;bis(4-[1-(4-butan-2-ylphenoxy)ethoxy]butyl benzoate);2-[1-(4-butan-2-ylphenoxy)ethoxy]ethanamine;2-[1-(4-butan-2-ylphenoxy)ethoxy]ethanethiol;methane with MolForge

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Related Compounds

1-butan-2-yl-4-[1-[7-[1-(4-butan-2-ylphenoxy)ethoxy]heptoxy]ethoxy]benzene
CID 59687778
1-butan-2-yl-4-[1-(4-phenylbutoxy)ethoxy]benzene
CID 21363315
butan-2-ylbenzene;4-butan-2-ylbenzoic acid;heptyl 4-butan-2-ylbenzoate
CID 165052058
1-butan-2-yl-4-(1-butoxyethoxy)benzene
CID 18739256
2-[1-(4-butan-2-ylphenoxy)ethoxy]ethyl furan-2-carboxylate
CID 20721855
2-[1-(4-ethylphenoxy)ethoxy]ethyl 4-methoxybenzoate
CID 140648608
methyl N-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethyl]carbamate
CID 123881424
3-(2-methylbutanoyloxy)propyl 4-(1-ethoxyethoxy)benzoate
CID 118099525
2-hydroxyethyl 4-butan-2-ylbenzoate
CID 116862879
2-[1-[4-(2,5-dimethylhexan-3-yl)phenoxy]ethoxy]ethyl 4-methoxybenzoate
CID 123920896
butyl 4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylate
CID 117065204
butyl benzoate;methane
CID 174523775

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-4-[1-(4-methoxybutoxy)ethoxy]benzene;hexakis(4-butan-2-ylphenol);4-[1-(4-butan-2-ylphenoxy)ethoxy]butyl acetate;bis(4-[1-(4-butan-2-ylphenoxy)ethoxy]butyl benzoate);2-[1-(4-butan-2-ylphenoxy)ethoxy]ethanamine;2-[1-(4-butan-2-ylphenoxy)ethoxy]ethanethiol;methane?
The IUPAC name of 1-butan-2-yl-4-[1-(4-methoxybutoxy)ethoxy]benzene;hexakis(4-butan-2-ylphenol);4-[1-(4-butan-2-ylphenoxy)ethoxy]butyl acetate;bis(4-[1-(4-butan-2-ylphenoxy)ethoxy]butyl benzoate);2-[1-(4-butan-2-ylphenoxy)ethoxy]ethanamine;2-[1-(4-butan-2-ylphenoxy)ethoxy]ethanethiol;methane (CID 158766040) is 1-butan-2-yl-4-[1-(4-methoxybutoxy)ethoxy]benzene;hexakis(4-butan-2-ylphenol);4-[1-(4-butan-2-ylphenoxy)ethoxy]butyl acetate;bis(4-[1-(4-butan-2-ylphenoxy)ethoxy]butyl benzoate);2-[1-(4-butan-2-ylphenoxy)ethoxy]ethanamine;2-[1-(4-butan-2-ylphenoxy)ethoxy]ethanethiol;methane.
What is the SMILES notation for 1-butan-2-yl-4-[1-(4-methoxybutoxy)ethoxy]benzene;hexakis(4-butan-2-ylphenol);4-[1-(4-butan-2-ylphenoxy)ethoxy]butyl acetate;bis(4-[1-(4-butan-2-ylphenoxy)ethoxy]butyl benzoate);2-[1-(4-butan-2-ylphenoxy)ethoxy]ethanamine;2-[1-(4-butan-2-ylphenoxy)ethoxy]ethanethiol;methane?
The canonical SMILES for 1-butan-2-yl-4-[1-(4-methoxybutoxy)ethoxy]benzene;hexakis(4-butan-2-ylphenol);4-[1-(4-butan-2-ylphenoxy)ethoxy]butyl acetate;bis(4-[1-(4-butan-2-ylphenoxy)ethoxy]butyl benzoate);2-[1-(4-butan-2-ylphenoxy)ethoxy]ethanamine;2-[1-(4-butan-2-ylphenoxy)ethoxy]ethanethiol;methane is C.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(C)OCCCCOC(=O)c2ccccc2)cc1.CCC(C)c1ccc(OC(C)OCCCCOC(=O)c2ccccc2)cc1.CCC(C)c1ccc(OC(C)OCCCCOC(C)=O)cc1.CCC(C)c1ccc(OC(C)OCCCCOC)cc1.CCC(C)c1ccc(OC(C)OCCN)cc1.CCC(C)c1ccc(OC(C)OCCS)cc1.
What is the InChIKey of 1-butan-2-yl-4-[1-(4-methoxybutoxy)ethoxy]benzene;hexakis(4-butan-2-ylphenol);4-[1-(4-butan-2-ylphenoxy)ethoxy]butyl acetate;bis(4-[1-(4-butan-2-ylphenoxy)ethoxy]butyl benzoate);2-[1-(4-butan-2-ylphenoxy)ethoxy]ethanamine;2-[1-(4-butan-2-ylphenoxy)ethoxy]ethanethiol;methane?
The InChIKey is IPGSGMHABINSQY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H30O4.C18H28O4.C17H28O3.C14H23NO2.C14H22O2S.6C10H14O.CH4/c2*1-4-18(2)20-12-14-22(15-13-20)27-19(3)25-16-8-9-17-26-23(24)21-10-6-5-7-11-21;1-5-14(2)17-8-10-18(11-9-17)22-16(4)21-13-7-6-12-20-15(3)19;1-5-14(2)16-8-10-17(11-9-16)20-15(3)19-13-7-6-12-18-4;1-4-11(2)13-5-7-14(8-6-13)17-12(3)16-10-9-15;1-4-11(2)13-5-7-14(8-6-13)16-12(3)15-9-10-17;6*1-3-8(2)9-4-6-10(11)7-5-9;/h2*5-7,10-15,18-19H,4,8-9,16-17H2,1-3H3;8-11,14,16H,5-7,12-13H2,1-4H3;8-11,14-15H,5-7,12-13H2,1-4H3;5-8,11-12H,4,9-10,15H2,1-3H3;5-8,11-12,17H,4,9-10H2,1-3H3;6*4-8,11H,3H2,1-2H3;1H4.
What are the key properties of 1-butan-2-yl-4-[1-(4-methoxybutoxy)ethoxy]benzene;hexakis(4-butan-2-ylphenol);4-[1-(4-butan-2-ylphenoxy)ethoxy]butyl acetate;bis(4-[1-(4-butan-2-ylphenoxy)ethoxy]butyl benzoate);2-[1-(4-butan-2-ylphenoxy)ethoxy]ethanamine;2-[1-(4-butan-2-ylphenoxy)ethoxy]ethanethiol;methane?
1-butan-2-yl-4-[1-(4-methoxybutoxy)ethoxy]benzene;hexakis(4-butan-2-ylphenol);4-[1-(4-butan-2-ylphenoxy)ethoxy]butyl acetate;bis(4-[1-(4-butan-2-ylphenoxy)ethoxy]butyl benzoate);2-[1-(4-butan-2-ylphenoxy)ethoxy]ethanamine;2-[1-(4-butan-2-ylphenoxy)ethoxy]ethanethiol;methane has a molecular weight of 2738.91 g/mol, XLogP of 44.65, 68 rotatable bonds, 8 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-4-[1-(4-methoxybutoxy)ethoxy]benzene;hexakis(4-butan-2-ylphenol);4-[1-(4-butan-2-ylphenoxy)ethoxy]butyl acetate;bis(4-[1-(4-butan-2-ylphenoxy)ethoxy]butyl benzoate);2-[1-(4-butan-2-ylphenoxy)ethoxy]ethanamine;2-[1-(4-butan-2-ylphenoxy)ethoxy]ethanethiol;methane is sourced from PubChem (CID 158766040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).