2-bromo-4-butan-2-ylphenol;(2-bromo-4-butan-2-ylphenyl) acetate;4-butan-2-yl-1-[1-(2-cyclohexylethoxy)ethoxy]-2-methoxybenzene;4-butan-2-yl-1-(1-ethoxyethoxy)-2-methylbenzene;4-butan-2-yl-2-methoxyphenol;(4-butan-2-yl-2-methoxyphenyl) acetate;4-butan-2-yl-2-methylphenol;(4-butan-2-yl-2-methylphenyl) acetate

C106H154Br2O16 — CID 159729993

IUPAC2-bromo-4-butan-2-ylphenol;(2-bromo-4-butan-2-ylphenyl) acetate;4-butan-2-yl-1-[1-(2-cyclohexylethoxy)ethoxy]-2-methoxybenzene;4-butan-2-yl-1-(1-ethoxyethoxy)-2-methylbenzene;4-butan-2-yl-2-methoxyphenol;(4-butan-2-yl-2-methoxyphenyl) acetate;4-butan-2-yl-2-methylphenol;(4-butan-2-yl-2-methylphenyl) acetate
SMILESCCC(C)c1ccc(O)c(Br)c1.CCC(C)c1ccc(O)c(C)c1.CCC(C)c1ccc(O)c(OC)c1.CCC(C)c1ccc(OC(C)=O)c(Br)c1.CCC(C)c1ccc(OC(C)=O)c(C)c1.CCC(C)c1ccc(OC(C)=O)c(OC)c1.CCC(C)c1ccc(OC(C)OCCC2CCCCC2)c(OC)c1.CCOC(C)Oc1ccc(C(C)CC)cc1C
InChIInChI=1S/C21H34O3.C15H24O2.C13H18O3.C13H18O2.C12H15BrO2.C11H16O2.C11H16O.C10H13BrO/c1-5-16(2)19-11-12-20(21(15-19)22-4)24-17(3)23-14-13-18-9-7-6-8-10-18;1-6-11(3)14-8-9-15(12(4)10-14)17-13(5)16-7-2;1-5-9(2)11-6-7-12(16-10(3)14)13(8-11)15-4;1-5-9(2)12-6-7-13(10(3)8-12)15-11(4)14;1-4-8(2)10-5-6-12(11(13)7-10)15-9(3)14;1-4-8(2)9-5-6-10(12)11(7-9)13-3;1-4-8(2)10-5-6-11(12)9(3)7-10;1-3-7(2)8-4-5-10(12)9(11)6-8/h11-12,15-18H,5-10,13-14H2,1-4H3;8-11,13H,6-7H2,1-5H3;6-9H,5H2,1-4H3;6-9H,5H2,1-4H3;5-8H,4H2,1-3H3;5-8,12H,4H2,1-3H3;5-8,12H,4H2,1-3H3;4-7,12H,3H2,1-2H3
InChIKeyNBCSZGAXRUSTJX-UHFFFAOYSA-N
MW1844.19 g/mol
LogP30.44
Rot. Bonds32

About 2-bromo-4-butan-2-ylphenol;(2-bromo-4-butan-2-ylphenyl) acetate;4-butan-2-yl-1-[1-(2-cyclohexylethoxy)ethoxy]-2-methoxybenzene;4-butan-2-yl-1-(1-ethoxyethoxy)-2-methylbenzene;4-butan-2-yl-2-methoxyphenol;(4-butan-2-yl-2-methoxyphenyl) acetate;4-butan-2-yl-2-methylphenol;(4-butan-2-yl-2-methylphenyl) acetate

2-bromo-4-butan-2-ylphenol;(2-bromo-4-butan-2-ylphenyl) acetate;4-butan-2-yl-1-[1-(2-cyclohexylethoxy)ethoxy]-2-methoxybenzene;4-butan-2-yl-1-(1-ethoxyethoxy)-2-methylbenzene;4-butan-2-yl-2-methoxyphenol;(4-butan-2-yl-2-methoxyphenyl) acetate;4-butan-2-yl-2-methylphenol;(4-butan-2-yl-2-methylphenyl) acetate (PubChem CID 159729993) has the molecular formula C106H154Br2O16 and a molecular weight of 1844.19 g/mol. Its IUPAC name is 2-bromo-4-butan-2-ylphenol;(2-bromo-4-butan-2-ylphenyl) acetate;4-butan-2-yl-1-[1-(2-cyclohexylethoxy)ethoxy]-2-methoxybenzene;4-butan-2-yl-1-(1-ethoxyethoxy)-2-methylbenzene;4-butan-2-yl-2-methoxyphenol;(4-butan-2-yl-2-methoxyphenyl) acetate;4-butan-2-yl-2-methylphenol;(4-butan-2-yl-2-methylphenyl) acetate.

Molecular Properties

Compound Name2-bromo-4-butan-2-ylphenol;(2-bromo-4-butan-2-ylphenyl) acetate;4-butan-2-yl-1-[1-(2-cyclohexylethoxy)ethoxy]-2-methoxybenzene;4-butan-2-yl-1-(1-ethoxyethoxy)-2-methylbenzene;4-butan-2-yl-2-methoxyphenol;(4-butan-2-yl-2-methoxyphenyl) acetate;4-butan-2-yl-2-methylphenol;(4-butan-2-yl-2-methylphenyl) acetate
PubChem CID159729993
Molecular FormulaC106H154Br2O16
Molecular Weight1844.19 g/mol
Exact Mass1840.96
IUPAC Name2-bromo-4-butan-2-ylphenol;(2-bromo-4-butan-2-ylphenyl) acetate;4-butan-2-yl-1-[1-(2-cyclohexylethoxy)ethoxy]-2-methoxybenzene;4-butan-2-yl-1-(1-ethoxyethoxy)-2-methylbenzene;4-butan-2-yl-2-methoxyphenol;(4-butan-2-yl-2-methoxyphenyl) acetate;4-butan-2-yl-2-methylphenol;(4-butan-2-yl-2-methylphenyl) acetate
SMILESCCC(C)c1ccc(O)c(Br)c1.CCC(C)c1ccc(O)c(C)c1.CCC(C)c1ccc(O)c(OC)c1.CCC(C)c1ccc(OC(C)=O)c(Br)c1.CCC(C)c1ccc(OC(C)=O)c(C)c1.CCC(C)c1ccc(OC(C)=O)c(OC)c1.CCC(C)c1ccc(OC(C)OCCC2CCCCC2)c(OC)c1.CCOC(C)Oc1ccc(C(C)CC)cc1C
InChIInChI=1S/C21H34O3.C15H24O2.C13H18O3.C13H18O2.C12H15BrO2.C11H16O2.C11H16O.C10H13BrO/c1-5-16(2)19-11-12-20(21(15-19)22-4)24-17(3)23-14-13-18-9-7-6-8-10-18;1-6-11(3)14-8-9-15(12(4)10-14)17-13(5)16-7-2;1-5-9(2)11-6-7-12(16-10(3)14)13(8-11)15-4;1-5-9(2)12-6-7-13(10(3)8-12)15-11(4)14;1-4-8(2)10-5-6-12(11(13)7-10)15-9(3)14;1-4-8(2)9-5-6-10(12)11(7-9)13-3;1-4-8(2)10-5-6-11(12)9(3)7-10;1-3-7(2)8-4-5-10(12)9(11)6-8/h11-12,15-18H,5-10,13-14H2,1-4H3;8-11,13H,6-7H2,1-5H3;6-9H,5H2,1-4H3;6-9H,5H2,1-4H3;5-8H,4H2,1-3H3;5-8,12H,4H2,1-3H3;5-8,12H,4H2,1-3H3;4-7,12H,3H2,1-2H3
InChIKeyNBCSZGAXRUSTJX-UHFFFAOYSA-N
XLogP30.44
TPSA204.20 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds32
Heavy Atoms124
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001844.19
LogP ≤ 530.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 2-bromo-4-butan-2-ylphenol;(2-bromo-4-butan-2-ylphenyl) acetate;4-butan-2-yl-1-[1-(2-cyclohexylethoxy)ethoxy]-2-methoxybenzene;4-butan-2-yl-1-(1-ethoxyethoxy)-2-methylbenzene;4-butan-2-yl-2-methoxyphenol;(4-butan-2-yl-2-methoxyphenyl) acetate;4-butan-2-yl-2-methylphenol;(4-butan-2-yl-2-methylphenyl) acetate with MolForge

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Related Compounds

1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;4-butan-2-yl-1-[1-(2-cyclohexylethoxy)ethoxy]-2-ethoxybenzene;1-butan-2-yl-4-(1-ethoxyethoxy)benzene;4-butan-2-yl-2-ethoxyphenol;bis(4-butan-2-ylphenol);methyl 5-butan-2-yl-2-(1-ethoxyethoxy)benzoate;methyl 5-butan-2-yl-2-hydroxybenzoate
CID 158766851
4-butan-2-yl-2-methoxyphenol;(4-butan-2-yl-2-methylphenyl) adamantane-1-carboxylate
CID 158328146
4-butan-2-yl-1-[1-(2-cyclohexylethoxy)ethoxy]-2-methoxybenzene;1-butan-2-yl-4-[1-[2-(4-cyclohexylphenoxy)ethoxy]ethoxy]benzene;4-butan-2-yl-1-[1-[2-(4-cyclohexylphenoxy)ethoxy]ethoxy]-2-methoxybenzene;1-butan-2-yl-4-[1-[2-(4-cyclohexylphenoxy)ethoxy]propoxy]benzene;4-butan-2-yl-1-[1-[2-(4-cyclohexylphenoxy)ethoxy]propoxy]-2-methoxybenzene;methane;methyl 5-butan-2-yl-2-[1-(2-cyclohexylethoxy)ethoxy]benzoate
CID 160721201
1-[(2R)-butan-2-yl]-4-[1-(2-cyclohexylethoxy)ethoxy]benzene
CID 89233855
4-[1-(2-cyclohexylethylamino)ethyl]-2-methoxyphenol
CID 60919457
4-butan-2-yl-2-methoxyphenol;methane
CID 158403359
(2-bromo-4-butan-2-ylphenyl) 5-bromo-2-methoxybenzoate
CID 17187856
1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;1-butan-2-yl-4-[1-(2-cyclohexylsulfanylethoxy)ethoxy]benzene;tris(4-butan-2-ylphenol);bis((4-butan-2-ylphenyl) acetate);1-butan-2-yl-4-(1-phenylmethoxyethoxy)benzene
CID 158900602
4-butan-2-yl-1-(1-ethoxyethoxy)-2-methoxybenzene;(4-butan-2-yl-2-methoxyphenyl) tert-butyl carbonate;tert-butyl 2-(3-butan-2-ylphenoxy)acetate;tert-butyl 2-(4-butan-2-ylphenoxy)acetate
CID 161347640
cyclohexylmethyl 4-acetyloxy-3-methoxybenzoate
CID 75430384
[4-(2-acetylperoxy-1-ethoxypropyl)-2-methoxyphenyl] acetate
CID 15098588
(4-butan-2-yl-2-methylphenyl) prop-2-enoate
CID 23528168

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-butan-2-ylphenol;(2-bromo-4-butan-2-ylphenyl) acetate;4-butan-2-yl-1-[1-(2-cyclohexylethoxy)ethoxy]-2-methoxybenzene;4-butan-2-yl-1-(1-ethoxyethoxy)-2-methylbenzene;4-butan-2-yl-2-methoxyphenol;(4-butan-2-yl-2-methoxyphenyl) acetate;4-butan-2-yl-2-methylphenol;(4-butan-2-yl-2-methylphenyl) acetate?
The IUPAC name of 2-bromo-4-butan-2-ylphenol;(2-bromo-4-butan-2-ylphenyl) acetate;4-butan-2-yl-1-[1-(2-cyclohexylethoxy)ethoxy]-2-methoxybenzene;4-butan-2-yl-1-(1-ethoxyethoxy)-2-methylbenzene;4-butan-2-yl-2-methoxyphenol;(4-butan-2-yl-2-methoxyphenyl) acetate;4-butan-2-yl-2-methylphenol;(4-butan-2-yl-2-methylphenyl) acetate (CID 159729993) is 2-bromo-4-butan-2-ylphenol;(2-bromo-4-butan-2-ylphenyl) acetate;4-butan-2-yl-1-[1-(2-cyclohexylethoxy)ethoxy]-2-methoxybenzene;4-butan-2-yl-1-(1-ethoxyethoxy)-2-methylbenzene;4-butan-2-yl-2-methoxyphenol;(4-butan-2-yl-2-methoxyphenyl) acetate;4-butan-2-yl-2-methylphenol;(4-butan-2-yl-2-methylphenyl) acetate.
What is the SMILES notation for 2-bromo-4-butan-2-ylphenol;(2-bromo-4-butan-2-ylphenyl) acetate;4-butan-2-yl-1-[1-(2-cyclohexylethoxy)ethoxy]-2-methoxybenzene;4-butan-2-yl-1-(1-ethoxyethoxy)-2-methylbenzene;4-butan-2-yl-2-methoxyphenol;(4-butan-2-yl-2-methoxyphenyl) acetate;4-butan-2-yl-2-methylphenol;(4-butan-2-yl-2-methylphenyl) acetate?
The canonical SMILES for 2-bromo-4-butan-2-ylphenol;(2-bromo-4-butan-2-ylphenyl) acetate;4-butan-2-yl-1-[1-(2-cyclohexylethoxy)ethoxy]-2-methoxybenzene;4-butan-2-yl-1-(1-ethoxyethoxy)-2-methylbenzene;4-butan-2-yl-2-methoxyphenol;(4-butan-2-yl-2-methoxyphenyl) acetate;4-butan-2-yl-2-methylphenol;(4-butan-2-yl-2-methylphenyl) acetate is CCC(C)c1ccc(O)c(Br)c1.CCC(C)c1ccc(O)c(C)c1.CCC(C)c1ccc(O)c(OC)c1.CCC(C)c1ccc(OC(C)=O)c(Br)c1.CCC(C)c1ccc(OC(C)=O)c(C)c1.CCC(C)c1ccc(OC(C)=O)c(OC)c1.CCC(C)c1ccc(OC(C)OCCC2CCCCC2)c(OC)c1.CCOC(C)Oc1ccc(C(C)CC)cc1C.
What is the InChIKey of 2-bromo-4-butan-2-ylphenol;(2-bromo-4-butan-2-ylphenyl) acetate;4-butan-2-yl-1-[1-(2-cyclohexylethoxy)ethoxy]-2-methoxybenzene;4-butan-2-yl-1-(1-ethoxyethoxy)-2-methylbenzene;4-butan-2-yl-2-methoxyphenol;(4-butan-2-yl-2-methoxyphenyl) acetate;4-butan-2-yl-2-methylphenol;(4-butan-2-yl-2-methylphenyl) acetate?
The InChIKey is NBCSZGAXRUSTJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O3.C15H24O2.C13H18O3.C13H18O2.C12H15BrO2.C11H16O2.C11H16O.C10H13BrO/c1-5-16(2)19-11-12-20(21(15-19)22-4)24-17(3)23-14-13-18-9-7-6-8-10-18;1-6-11(3)14-8-9-15(12(4)10-14)17-13(5)16-7-2;1-5-9(2)11-6-7-12(16-10(3)14)13(8-11)15-4;1-5-9(2)12-6-7-13(10(3)8-12)15-11(4)14;1-4-8(2)10-5-6-12(11(13)7-10)15-9(3)14;1-4-8(2)9-5-6-10(12)11(7-9)13-3;1-4-8(2)10-5-6-11(12)9(3)7-10;1-3-7(2)8-4-5-10(12)9(11)6-8/h11-12,15-18H,5-10,13-14H2,1-4H3;8-11,13H,6-7H2,1-5H3;6-9H,5H2,1-4H3;6-9H,5H2,1-4H3;5-8H,4H2,1-3H3;5-8,12H,4H2,1-3H3;5-8,12H,4H2,1-3H3;4-7,12H,3H2,1-2H3.
What are the key properties of 2-bromo-4-butan-2-ylphenol;(2-bromo-4-butan-2-ylphenyl) acetate;4-butan-2-yl-1-[1-(2-cyclohexylethoxy)ethoxy]-2-methoxybenzene;4-butan-2-yl-1-(1-ethoxyethoxy)-2-methylbenzene;4-butan-2-yl-2-methoxyphenol;(4-butan-2-yl-2-methoxyphenyl) acetate;4-butan-2-yl-2-methylphenol;(4-butan-2-yl-2-methylphenyl) acetate?
2-bromo-4-butan-2-ylphenol;(2-bromo-4-butan-2-ylphenyl) acetate;4-butan-2-yl-1-[1-(2-cyclohexylethoxy)ethoxy]-2-methoxybenzene;4-butan-2-yl-1-(1-ethoxyethoxy)-2-methylbenzene;4-butan-2-yl-2-methoxyphenol;(4-butan-2-yl-2-methoxyphenyl) acetate;4-butan-2-yl-2-methylphenol;(4-butan-2-yl-2-methylphenyl) acetate has a molecular weight of 1844.19 g/mol, XLogP of 30.44, 32 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-butan-2-ylphenol;(2-bromo-4-butan-2-ylphenyl) acetate;4-butan-2-yl-1-[1-(2-cyclohexylethoxy)ethoxy]-2-methoxybenzene;4-butan-2-yl-1-(1-ethoxyethoxy)-2-methylbenzene;4-butan-2-yl-2-methoxyphenol;(4-butan-2-yl-2-methoxyphenyl) acetate;4-butan-2-yl-2-methylphenol;(4-butan-2-yl-2-methylphenyl) acetate is sourced from PubChem (CID 159729993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).