butan-2-ylbenzene;4-butan-2-ylbenzenesulfonic acid;4-butan-2-ylbenzoic acid;4-chloro-2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]benzoic acid;2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]-4-methylbenzoic acid;pentakis(2-ethylhexyl 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate);4-(2-methoxyethoxy)benzoic acid

C189H310ClN5O51S — CID 159554572

IUPACbutan-2-ylbenzene;4-butan-2-ylbenzenesulfonic acid;4-butan-2-ylbenzoic acid;4-chloro-2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]benzoic acid;2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]-4-methylbenzoic acid;pentakis(2-ethylhexyl 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate);4-(2-methoxyethoxy)benzoic acid
SMILESCCC(C)(C)C(=O)OCCOC(=O)c1cc(C)ccc1C(=O)O.CCC(C)(C)C(=O)OCCOC(=O)c1cc(Cl)ccc1C(=O)O.CCC(C)c1ccc(C(=O)O)cc1.CCC(C)c1ccc(S(=O)(=O)O)cc1.CCC(C)c1ccccc1.CCCCC(CC)COC(=O)CCCCCOC(=O)NCCOC(=O)C(C)(C)CC.CCCCC(CC)COC(=O)CCCCCOC(=O)NCCOC(=O)C(C)(C)CC.CCCCC(CC)COC(=O)CCCCCOC(=O)NCCOC(=O)C(C)(C)CC.CCCCC(CC)COC(=O)CCCCCOC(=O)NCCOC(=O)C(C)(C)CC.CCCCC(CC)COC(=O)CCCCCOC(=O)NCCOC(=O)C(C)(C)CC.COCCOc1ccc(C(=O)O)cc1
InChIInChI=1S/5C23H43NO6.C17H22O6.C16H19ClO6.C11H14O2.C10H12O4.C10H14O3S.C10H14/c5*1-6-9-13-19(7-2)18-30-20(25)14-11-10-12-16-29-22(27)24-15-17-28-21(26)23(4,5)8-3;1-5-17(3,4)16(21)23-9-8-22-15(20)13-10-11(2)6-7-12(13)14(18)19;1-4-16(2,3)15(21)23-8-7-22-14(20)12-9-10(17)5-6-11(12)13(18)19;1-3-8(2)9-4-6-10(7-5-9)11(12)13;1-13-6-7-14-9-4-2-8(3-5-9)10(11)12;1-3-8(2)9-4-6-10(7-5-9)14(11,12)13;1-3-9(2)10-7-5-4-6-8-10/h5*19H,6-18H2,1-5H3,(H,24,27);6-7,10H,5,8-9H2,1-4H3,(H,18,19);5-6,9H,4,7-8H2,1-3H3,(H,18,19);4-8H,3H2,1-2H3,(H,12,13);2-5H,6-7H2,1H3,(H,11,12);4-8H,3H2,1-2H3,(H,11,12,13);4-9H,3H2,1-2H3
InChIKeyMFVAMWRHWXSEDQ-UHFFFAOYSA-N
MW3536.06 g/mol
LogP41.02
Rot. Bonds112

About butan-2-ylbenzene;4-butan-2-ylbenzenesulfonic acid;4-butan-2-ylbenzoic acid;4-chloro-2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]benzoic acid;2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]-4-methylbenzoic acid;pentakis(2-ethylhexyl 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate);4-(2-methoxyethoxy)benzoic acid

butan-2-ylbenzene;4-butan-2-ylbenzenesulfonic acid;4-butan-2-ylbenzoic acid;4-chloro-2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]benzoic acid;2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]-4-methylbenzoic acid;pentakis(2-ethylhexyl 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate);4-(2-methoxyethoxy)benzoic acid (PubChem CID 159554572) has the molecular formula C189H310ClN5O51S and a molecular weight of 3536.06 g/mol. Its IUPAC name is butan-2-ylbenzene;4-butan-2-ylbenzenesulfonic acid;4-butan-2-ylbenzoic acid;4-chloro-2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]benzoic acid;2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]-4-methylbenzoic acid;pentakis(2-ethylhexyl 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate);4-(2-methoxyethoxy)benzoic acid.

Molecular Properties

Compound Namebutan-2-ylbenzene;4-butan-2-ylbenzenesulfonic acid;4-butan-2-ylbenzoic acid;4-chloro-2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]benzoic acid;2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]-4-methylbenzoic acid;pentakis(2-ethylhexyl 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate);4-(2-methoxyethoxy)benzoic acid
PubChem CID159554572
Molecular FormulaC189H310ClN5O51S
Molecular Weight3536.06 g/mol
Exact Mass3533.12
IUPAC Namebutan-2-ylbenzene;4-butan-2-ylbenzenesulfonic acid;4-butan-2-ylbenzoic acid;4-chloro-2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]benzoic acid;2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]-4-methylbenzoic acid;pentakis(2-ethylhexyl 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate);4-(2-methoxyethoxy)benzoic acid
SMILESCCC(C)(C)C(=O)OCCOC(=O)c1cc(C)ccc1C(=O)O.CCC(C)(C)C(=O)OCCOC(=O)c1cc(Cl)ccc1C(=O)O.CCC(C)c1ccc(C(=O)O)cc1.CCC(C)c1ccc(S(=O)(=O)O)cc1.CCC(C)c1ccccc1.CCCCC(CC)COC(=O)CCCCCOC(=O)NCCOC(=O)C(C)(C)CC.CCCCC(CC)COC(=O)CCCCCOC(=O)NCCOC(=O)C(C)(C)CC.CCCCC(CC)COC(=O)CCCCCOC(=O)NCCOC(=O)C(C)(C)CC.CCCCC(CC)COC(=O)CCCCCOC(=O)NCCOC(=O)C(C)(C)CC.CCCCC(CC)COC(=O)CCCCCOC(=O)NCCOC(=O)C(C)(C)CC.COCCOc1ccc(C(=O)O)cc1
InChIInChI=1S/5C23H43NO6.C17H22O6.C16H19ClO6.C11H14O2.C10H12O4.C10H14O3S.C10H14/c5*1-6-9-13-19(7-2)18-30-20(25)14-11-10-12-16-29-22(27)24-15-17-28-21(26)23(4,5)8-3;1-5-17(3,4)16(21)23-9-8-22-15(20)13-10-11(2)6-7-12(13)14(18)19;1-4-16(2,3)15(21)23-8-7-22-14(20)12-9-10(17)5-6-11(12)13(18)19;1-3-8(2)9-4-6-10(7-5-9)11(12)13;1-13-6-7-14-9-4-2-8(3-5-9)10(11)12;1-3-8(2)9-4-6-10(7-5-9)14(11,12)13;1-3-9(2)10-7-5-4-6-8-10/h5*19H,6-18H2,1-5H3,(H,24,27);6-7,10H,5,8-9H2,1-4H3,(H,18,19);5-6,9H,4,7-8H2,1-3H3,(H,18,19);4-8H,3H2,1-2H3,(H,12,13);2-5H,6-7H2,1H3,(H,11,12);4-8H,3H2,1-2H3,(H,11,12,13);4-9H,3H2,1-2H3
InChIKeyMFVAMWRHWXSEDQ-UHFFFAOYSA-N
XLogP41.02
TPSA781.88 Ų
H-Bond Donors10
H-Bond Acceptors46
Rotatable Bonds112
Heavy Atoms247
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003536.06
LogP ≤ 541.02
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1046

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze butan-2-ylbenzene;4-butan-2-ylbenzenesulfonic acid;4-butan-2-ylbenzoic acid;4-chloro-2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]benzoic acid;2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]-4-methylbenzoic acid;pentakis(2-ethylhexyl 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate);4-(2-methoxyethoxy)benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of butan-2-ylbenzene;4-butan-2-ylbenzenesulfonic acid;4-butan-2-ylbenzoic acid;4-chloro-2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]benzoic acid;2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]-4-methylbenzoic acid;pentakis(2-ethylhexyl 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate);4-(2-methoxyethoxy)benzoic acid?
The IUPAC name of butan-2-ylbenzene;4-butan-2-ylbenzenesulfonic acid;4-butan-2-ylbenzoic acid;4-chloro-2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]benzoic acid;2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]-4-methylbenzoic acid;pentakis(2-ethylhexyl 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate);4-(2-methoxyethoxy)benzoic acid (CID 159554572) is butan-2-ylbenzene;4-butan-2-ylbenzenesulfonic acid;4-butan-2-ylbenzoic acid;4-chloro-2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]benzoic acid;2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]-4-methylbenzoic acid;pentakis(2-ethylhexyl 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate);4-(2-methoxyethoxy)benzoic acid.
What is the SMILES notation for butan-2-ylbenzene;4-butan-2-ylbenzenesulfonic acid;4-butan-2-ylbenzoic acid;4-chloro-2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]benzoic acid;2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]-4-methylbenzoic acid;pentakis(2-ethylhexyl 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate);4-(2-methoxyethoxy)benzoic acid?
The canonical SMILES for butan-2-ylbenzene;4-butan-2-ylbenzenesulfonic acid;4-butan-2-ylbenzoic acid;4-chloro-2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]benzoic acid;2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]-4-methylbenzoic acid;pentakis(2-ethylhexyl 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate);4-(2-methoxyethoxy)benzoic acid is CCC(C)(C)C(=O)OCCOC(=O)c1cc(C)ccc1C(=O)O.CCC(C)(C)C(=O)OCCOC(=O)c1cc(Cl)ccc1C(=O)O.CCC(C)c1ccc(C(=O)O)cc1.CCC(C)c1ccc(S(=O)(=O)O)cc1.CCC(C)c1ccccc1.CCCCC(CC)COC(=O)CCCCCOC(=O)NCCOC(=O)C(C)(C)CC.CCCCC(CC)COC(=O)CCCCCOC(=O)NCCOC(=O)C(C)(C)CC.CCCCC(CC)COC(=O)CCCCCOC(=O)NCCOC(=O)C(C)(C)CC.CCCCC(CC)COC(=O)CCCCCOC(=O)NCCOC(=O)C(C)(C)CC.CCCCC(CC)COC(=O)CCCCCOC(=O)NCCOC(=O)C(C)(C)CC.COCCOc1ccc(C(=O)O)cc1.
What is the InChIKey of butan-2-ylbenzene;4-butan-2-ylbenzenesulfonic acid;4-butan-2-ylbenzoic acid;4-chloro-2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]benzoic acid;2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]-4-methylbenzoic acid;pentakis(2-ethylhexyl 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate);4-(2-methoxyethoxy)benzoic acid?
The InChIKey is MFVAMWRHWXSEDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/5C23H43NO6.C17H22O6.C16H19ClO6.C11H14O2.C10H12O4.C10H14O3S.C10H14/c5*1-6-9-13-19(7-2)18-30-20(25)14-11-10-12-16-29-22(27)24-15-17-28-21(26)23(4,5)8-3;1-5-17(3,4)16(21)23-9-8-22-15(20)13-10-11(2)6-7-12(13)14(18)19;1-4-16(2,3)15(21)23-8-7-22-14(20)12-9-10(17)5-6-11(12)13(18)19;1-3-8(2)9-4-6-10(7-5-9)11(12)13;1-13-6-7-14-9-4-2-8(3-5-9)10(11)12;1-3-8(2)9-4-6-10(7-5-9)14(11,12)13;1-3-9(2)10-7-5-4-6-8-10/h5*19H,6-18H2,1-5H3,(H,24,27);6-7,10H,5,8-9H2,1-4H3,(H,18,19);5-6,9H,4,7-8H2,1-3H3,(H,18,19);4-8H,3H2,1-2H3,(H,12,13);2-5H,6-7H2,1H3,(H,11,12);4-8H,3H2,1-2H3,(H,11,12,13);4-9H,3H2,1-2H3.
What are the key properties of butan-2-ylbenzene;4-butan-2-ylbenzenesulfonic acid;4-butan-2-ylbenzoic acid;4-chloro-2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]benzoic acid;2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]-4-methylbenzoic acid;pentakis(2-ethylhexyl 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate);4-(2-methoxyethoxy)benzoic acid?
butan-2-ylbenzene;4-butan-2-ylbenzenesulfonic acid;4-butan-2-ylbenzoic acid;4-chloro-2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]benzoic acid;2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]-4-methylbenzoic acid;pentakis(2-ethylhexyl 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate);4-(2-methoxyethoxy)benzoic acid has a molecular weight of 3536.06 g/mol, XLogP of 41.02, 112 rotatable bonds, 10 hydrogen bond donors, and 46 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-ylbenzene;4-butan-2-ylbenzenesulfonic acid;4-butan-2-ylbenzoic acid;4-chloro-2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]benzoic acid;2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]-4-methylbenzoic acid;pentakis(2-ethylhexyl 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate);4-(2-methoxyethoxy)benzoic acid is sourced from PubChem (CID 159554572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).