4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]benzoic acid;4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]benzoic acid;2-[[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]amino]acetic acid;methyl 2-[[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]amino]-2-methylpropanoate

C109H150N2O18 — CID 159012145

IUPAC4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]benzoic acid;4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]benzoic acid;2-[[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]amino]acetic acid;methyl 2-[[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]amino]-2-methylpropanoate
SMILESCCC(CC)(c1ccc(C(=O)O)cc1)c1ccc(OCC(=O)C(C)(C)C)c(C)c1.CCC(CC)(c1ccc(C(=O)O)cc1)c1ccc(OCC(O)C(C)(C)C)c(C)c1.CCC(CC)(c1ccc(OCC(O)C(C)(C)C)c(C)c1)c1ccc(C(=O)NC(C)(C)C(=O)OC)c(C)c1.CCC(CC)(c1ccc(OCC(O)C(C)(C)C)c(C)c1)c1ccc(C(=O)NCC(=O)O)c(C)c1
InChIInChI=1S/C31H45NO5.C28H39NO5.C25H34O4.C25H32O4/c1-11-31(12-2,23-14-16-25(21(4)18-23)37-19-26(33)29(5,6)7)22-13-15-24(20(3)17-22)27(34)32-30(8,9)28(35)36-10;1-8-28(9-2,20-10-12-22(18(3)14-20)26(33)29-16-25(31)32)21-11-13-23(19(4)15-21)34-17-24(30)27(5,6)7;2*1-7-25(8-2,19-11-9-18(10-12-19)23(27)28)20-13-14-21(17(3)15-20)29-16-22(26)24(4,5)6/h13-18,26,33H,11-12,19H2,1-10H3,(H,32,34);10-15,24,30H,8-9,16-17H2,1-7H3,(H,29,33)(H,31,32);9-15,22,26H,7-8,16H2,1-6H3,(H,27,28);9-15H,7-8,16H2,1-6H3,(H,27,28)
InChIKeyJSPYKQOONRILCK-UHFFFAOYSA-N
MW1776.39 g/mol
LogP22.26
Rot. Bonds36

About 4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]benzoic acid;4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]benzoic acid;2-[[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]amino]acetic acid;methyl 2-[[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]amino]-2-methylpropanoate

4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]benzoic acid;4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]benzoic acid;2-[[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]amino]acetic acid;methyl 2-[[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]amino]-2-methylpropanoate (PubChem CID 159012145) has the molecular formula C109H150N2O18 and a molecular weight of 1776.39 g/mol. Its IUPAC name is 4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]benzoic acid;4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]benzoic acid;2-[[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]amino]acetic acid;methyl 2-[[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]amino]-2-methylpropanoate.

Molecular Properties

Compound Name4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]benzoic acid;4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]benzoic acid;2-[[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]amino]acetic acid;methyl 2-[[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]amino]-2-methylpropanoate
PubChem CID159012145
Molecular FormulaC109H150N2O18
Molecular Weight1776.39 g/mol
Exact Mass1775.09
IUPAC Name4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]benzoic acid;4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]benzoic acid;2-[[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]amino]acetic acid;methyl 2-[[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]amino]-2-methylpropanoate
SMILESCCC(CC)(c1ccc(C(=O)O)cc1)c1ccc(OCC(=O)C(C)(C)C)c(C)c1.CCC(CC)(c1ccc(C(=O)O)cc1)c1ccc(OCC(O)C(C)(C)C)c(C)c1.CCC(CC)(c1ccc(OCC(O)C(C)(C)C)c(C)c1)c1ccc(C(=O)NC(C)(C)C(=O)OC)c(C)c1.CCC(CC)(c1ccc(OCC(O)C(C)(C)C)c(C)c1)c1ccc(C(=O)NCC(=O)O)c(C)c1
InChIInChI=1S/C31H45NO5.C28H39NO5.C25H34O4.C25H32O4/c1-11-31(12-2,23-14-16-25(21(4)18-23)37-19-26(33)29(5,6)7)22-13-15-24(20(3)17-22)27(34)32-30(8,9)28(35)36-10;1-8-28(9-2,20-10-12-22(18(3)14-20)26(33)29-16-25(31)32)21-11-13-23(19(4)15-21)34-17-24(30)27(5,6)7;2*1-7-25(8-2,19-11-9-18(10-12-19)23(27)28)20-13-14-21(17(3)15-20)29-16-22(26)24(4,5)6/h13-18,26,33H,11-12,19H2,1-10H3,(H,32,34);10-15,24,30H,8-9,16-17H2,1-7H3,(H,29,33)(H,31,32);9-15,22,26H,7-8,16H2,1-6H3,(H,27,28);9-15H,7-8,16H2,1-6H3,(H,27,28)
InChIKeyJSPYKQOONRILCK-UHFFFAOYSA-N
XLogP22.26
TPSA311.08 Ų
H-Bond Donors8
H-Bond Acceptors15
Rotatable Bonds36
Heavy Atoms129
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001776.39
LogP ≤ 522.26
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1015

Analyze 4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]benzoic acid;4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]benzoic acid;2-[[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]amino]acetic acid;methyl 2-[[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]amino]-2-methylpropanoate with MolForge

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Related Compounds

1-[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-3,3-dimethylbutan-2-one
CID 15521396
4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-N-(2-hydroxyethyl)-2-methylbenzamide
CID 10479091
methyl 4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-2-methylbenzoate
CID 10387652
2-[[5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-1-methylpyrrole-2-carbonyl]amino]acetic acid
CID 73352548
4-[3-[3-chloro-4-(2-hydroxy-3,3-dimethylbutoxy)phenyl]pentan-3-yl]benzoic acid
CID 10387333
2-[4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]sulfonylacetic acid
CID 11249140
3,3-dimethyl-1-[2-methyl-4-[3-[4-methyl-5-(methylsulfonylmethyl)thiophen-2-yl]pentan-3-yl]phenoxy]butan-2-one;5-[3-[3-ethyl-4-(2-hydroxy-3,3-dimethylbutoxy)phenyl]pentan-3-yl]thiophene-2-carboxylic acid;5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-3-methyl-N-[(2R)-3-oxobutan-2-yl]thiophene-2-carboxamide;5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-propan-2-ylphenyl]pentan-3-yl]thiophene-2-carboxylic acid;5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-propylphenyl]pentan-3-yl]thiophene-2-carboxylic acid;2-[[4-[3-[5-(3-hydroxy-4,4-dimethylpentyl)-4-methylthiophen-2-yl]pentan-3-yl]-2-methylbenzoyl]amino]acetic acid
CID 159681663
[4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl] ethanesulfonate
CID 11408888
N-hydroxy-8-[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-8-oxooctanamide
CID 157095786
N-hydroxy-8-[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]phenyl]-8-oxooctanamide
CID 157444540
4-[3-[4-(2-hydroxy-2,3,3-trimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methyl-N-(2-oxopropyl)benzamide
CID 142901597
N-[[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]methyl]ethanesulfonamide
CID 10005775

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]benzoic acid;4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]benzoic acid;2-[[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]amino]acetic acid;methyl 2-[[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]amino]-2-methylpropanoate?
The IUPAC name of 4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]benzoic acid;4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]benzoic acid;2-[[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]amino]acetic acid;methyl 2-[[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]amino]-2-methylpropanoate (CID 159012145) is 4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]benzoic acid;4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]benzoic acid;2-[[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]amino]acetic acid;methyl 2-[[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]amino]-2-methylpropanoate.
What is the SMILES notation for 4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]benzoic acid;4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]benzoic acid;2-[[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]amino]acetic acid;methyl 2-[[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]amino]-2-methylpropanoate?
The canonical SMILES for 4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]benzoic acid;4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]benzoic acid;2-[[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]amino]acetic acid;methyl 2-[[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]amino]-2-methylpropanoate is CCC(CC)(c1ccc(C(=O)O)cc1)c1ccc(OCC(=O)C(C)(C)C)c(C)c1.CCC(CC)(c1ccc(C(=O)O)cc1)c1ccc(OCC(O)C(C)(C)C)c(C)c1.CCC(CC)(c1ccc(OCC(O)C(C)(C)C)c(C)c1)c1ccc(C(=O)NC(C)(C)C(=O)OC)c(C)c1.CCC(CC)(c1ccc(OCC(O)C(C)(C)C)c(C)c1)c1ccc(C(=O)NCC(=O)O)c(C)c1.
What is the InChIKey of 4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]benzoic acid;4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]benzoic acid;2-[[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]amino]acetic acid;methyl 2-[[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]amino]-2-methylpropanoate?
The InChIKey is JSPYKQOONRILCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45NO5.C28H39NO5.C25H34O4.C25H32O4/c1-11-31(12-2,23-14-16-25(21(4)18-23)37-19-26(33)29(5,6)7)22-13-15-24(20(3)17-22)27(34)32-30(8,9)28(35)36-10;1-8-28(9-2,20-10-12-22(18(3)14-20)26(33)29-16-25(31)32)21-11-13-23(19(4)15-21)34-17-24(30)27(5,6)7;2*1-7-25(8-2,19-11-9-18(10-12-19)23(27)28)20-13-14-21(17(3)15-20)29-16-22(26)24(4,5)6/h13-18,26,33H,11-12,19H2,1-10H3,(H,32,34);10-15,24,30H,8-9,16-17H2,1-7H3,(H,29,33)(H,31,32);9-15,22,26H,7-8,16H2,1-6H3,(H,27,28);9-15H,7-8,16H2,1-6H3,(H,27,28).
What are the key properties of 4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]benzoic acid;4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]benzoic acid;2-[[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]amino]acetic acid;methyl 2-[[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]amino]-2-methylpropanoate?
4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]benzoic acid;4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]benzoic acid;2-[[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]amino]acetic acid;methyl 2-[[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]amino]-2-methylpropanoate has a molecular weight of 1776.39 g/mol, XLogP of 22.26, 36 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]benzoic acid;4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]benzoic acid;2-[[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]amino]acetic acid;methyl 2-[[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]amino]-2-methylpropanoate is sourced from PubChem (CID 159012145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).