5-[2-(4-carboxy-3,3-dimethylbutyl)sulfanylethylsulfanyl]-3,3-dimethylpentanoic acid;5-[2-(3,3-dimethyl-5-oxopentyl)sulfanylethylsulfanyl]-3,3-dimethylpentanal;methyl 5-[2-(5-methoxy-3,3-dimethyl-5-oxopentyl)sulfanylethylsulfanyl]-3,3-dimethylpentanoate;phenyl 5-[2-(3,3-dimethyl-5-oxo-5-phenoxypentyl)sulfanylethylsulfanyl]-3,3-dimethylpentanoate

C78H132O14S8 — CID 161425114

IUPAC5-[2-(4-carboxy-3,3-dimethylbutyl)sulfanylethylsulfanyl]-3,3-dimethylpentanoic acid;5-[2-(3,3-dimethyl-5-oxopentyl)sulfanylethylsulfanyl]-3,3-dimethylpentanal;methyl 5-[2-(5-methoxy-3,3-dimethyl-5-oxopentyl)sulfanylethylsulfanyl]-3,3-dimethylpentanoate;phenyl 5-[2-(3,3-dimethyl-5-oxo-5-phenoxypentyl)sulfanylethylsulfanyl]-3,3-dimethylpentanoate
SMILESCC(C)(CC=O)CCSCCSCCC(C)(C)CC=O.CC(C)(CCSCCSCCC(C)(C)CC(=O)O)CC(=O)O.CC(C)(CCSCCSCCC(C)(C)CC(=O)Oc1ccccc1)CC(=O)Oc1ccccc1.COC(=O)CC(C)(C)CCSCCSCCC(C)(C)CC(=O)OC
InChIInChI=1S/C28H38O4S2.C18H34O4S2.C16H30O4S2.C16H30O2S2/c1-27(2,21-25(29)31-23-11-7-5-8-12-23)15-17-33-19-20-34-18-16-28(3,4)22-26(30)32-24-13-9-6-10-14-24;1-17(2,13-15(19)21-5)7-9-23-11-12-24-10-8-18(3,4)14-16(20)22-6;1-15(2,11-13(17)18)5-7-21-9-10-22-8-6-16(3,4)12-14(19)20;1-15(2,5-9-17)7-11-19-13-14-20-12-8-16(3,4)6-10-18/h5-14H,15-22H2,1-4H3;7-14H2,1-6H3;5-12H2,1-4H3,(H,17,18)(H,19,20);9-10H,5-8,11-14H2,1-4H3
InChIKeyVXGHJEBKPFPUQZ-UHFFFAOYSA-N
MW1550.44 g/mol
LogP20.39
Rot. Bonds54

About 5-[2-(4-carboxy-3,3-dimethylbutyl)sulfanylethylsulfanyl]-3,3-dimethylpentanoic acid;5-[2-(3,3-dimethyl-5-oxopentyl)sulfanylethylsulfanyl]-3,3-dimethylpentanal;methyl 5-[2-(5-methoxy-3,3-dimethyl-5-oxopentyl)sulfanylethylsulfanyl]-3,3-dimethylpentanoate;phenyl 5-[2-(3,3-dimethyl-5-oxo-5-phenoxypentyl)sulfanylethylsulfanyl]-3,3-dimethylpentanoate

5-[2-(4-carboxy-3,3-dimethylbutyl)sulfanylethylsulfanyl]-3,3-dimethylpentanoic acid;5-[2-(3,3-dimethyl-5-oxopentyl)sulfanylethylsulfanyl]-3,3-dimethylpentanal;methyl 5-[2-(5-methoxy-3,3-dimethyl-5-oxopentyl)sulfanylethylsulfanyl]-3,3-dimethylpentanoate;phenyl 5-[2-(3,3-dimethyl-5-oxo-5-phenoxypentyl)sulfanylethylsulfanyl]-3,3-dimethylpentanoate (PubChem CID 161425114) has the molecular formula C78H132O14S8 and a molecular weight of 1550.44 g/mol. Its IUPAC name is 5-[2-(4-carboxy-3,3-dimethylbutyl)sulfanylethylsulfanyl]-3,3-dimethylpentanoic acid;5-[2-(3,3-dimethyl-5-oxopentyl)sulfanylethylsulfanyl]-3,3-dimethylpentanal;methyl 5-[2-(5-methoxy-3,3-dimethyl-5-oxopentyl)sulfanylethylsulfanyl]-3,3-dimethylpentanoate;phenyl 5-[2-(3,3-dimethyl-5-oxo-5-phenoxypentyl)sulfanylethylsulfanyl]-3,3-dimethylpentanoate.

Molecular Properties

Compound Name5-[2-(4-carboxy-3,3-dimethylbutyl)sulfanylethylsulfanyl]-3,3-dimethylpentanoic acid;5-[2-(3,3-dimethyl-5-oxopentyl)sulfanylethylsulfanyl]-3,3-dimethylpentanal;methyl 5-[2-(5-methoxy-3,3-dimethyl-5-oxopentyl)sulfanylethylsulfanyl]-3,3-dimethylpentanoate;phenyl 5-[2-(3,3-dimethyl-5-oxo-5-phenoxypentyl)sulfanylethylsulfanyl]-3,3-dimethylpentanoate
PubChem CID161425114
Molecular FormulaC78H132O14S8
Molecular Weight1550.44 g/mol
Exact Mass1548.74
IUPAC Name5-[2-(4-carboxy-3,3-dimethylbutyl)sulfanylethylsulfanyl]-3,3-dimethylpentanoic acid;5-[2-(3,3-dimethyl-5-oxopentyl)sulfanylethylsulfanyl]-3,3-dimethylpentanal;methyl 5-[2-(5-methoxy-3,3-dimethyl-5-oxopentyl)sulfanylethylsulfanyl]-3,3-dimethylpentanoate;phenyl 5-[2-(3,3-dimethyl-5-oxo-5-phenoxypentyl)sulfanylethylsulfanyl]-3,3-dimethylpentanoate
SMILESCC(C)(CC=O)CCSCCSCCC(C)(C)CC=O.CC(C)(CCSCCSCCC(C)(C)CC(=O)O)CC(=O)O.CC(C)(CCSCCSCCC(C)(C)CC(=O)Oc1ccccc1)CC(=O)Oc1ccccc1.COC(=O)CC(C)(C)CCSCCSCCC(C)(C)CC(=O)OC
InChIInChI=1S/C28H38O4S2.C18H34O4S2.C16H30O4S2.C16H30O2S2/c1-27(2,21-25(29)31-23-11-7-5-8-12-23)15-17-33-19-20-34-18-16-28(3,4)22-26(30)32-24-13-9-6-10-14-24;1-17(2,13-15(19)21-5)7-9-23-11-12-24-10-8-18(3,4)14-16(20)22-6;1-15(2,11-13(17)18)5-7-21-9-10-22-8-6-16(3,4)12-14(19)20;1-15(2,5-9-17)7-11-19-13-14-20-12-8-16(3,4)6-10-18/h5-14H,15-22H2,1-4H3;7-14H2,1-6H3;5-12H2,1-4H3,(H,17,18)(H,19,20);9-10H,5-8,11-14H2,1-4H3
InChIKeyVXGHJEBKPFPUQZ-UHFFFAOYSA-N
XLogP20.39
TPSA213.94 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds54
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001550.44
LogP ≤ 520.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 5-[2-(4-carboxy-3,3-dimethylbutyl)sulfanylethylsulfanyl]-3,3-dimethylpentanoic acid;5-[2-(3,3-dimethyl-5-oxopentyl)sulfanylethylsulfanyl]-3,3-dimethylpentanal;methyl 5-[2-(5-methoxy-3,3-dimethyl-5-oxopentyl)sulfanylethylsulfanyl]-3,3-dimethylpentanoate;phenyl 5-[2-(3,3-dimethyl-5-oxo-5-phenoxypentyl)sulfanylethylsulfanyl]-3,3-dimethylpentanoate with MolForge

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Related Compounds

6-[3-(4,4-dimethyl-5-oxo-5-phenoxypentyl)sulfanylpropylsulfanyl]-3,3-dimethylhexanoic acid
CID 141186602
phenyl 3,3-dimethyl-4-oxobutanoate
CID 162705347
phenyl 4-iodo-3,3-dimethylbutanoate
CID 69076089
methyl 6-(6-methoxy-4,4-dimethyl-6-oxohexyl)sulfanyl-3,3-dimethylhexanoate
CID 20558319
4-[3-(3,3-dimethyl-4-oxo-4-phenoxybutyl)sulfanylpropylsulfanyl]-2,2-dimethylbutanoic acid
CID 141186655
3-oxo-3-phenoxypropanoic acid
CID 3015801
phenyl 4,4-dimethylpentanoate
CID 58459416
methyl 3-methyl-4-oxo-3-phenylbutanoate
CID 131854689
benzyl 6-[3-(4,4-dimethyl-6-oxo-6-phenylmethoxyhexyl)sulfanylpropylsulfanyl]-3,3-dimethylhexanoate
CID 20633601
phenyl N-(4-methoxy-2,2-dimethylbutyl)carbamate
CID 104625801
methyl 3,3-dimethyl-5-thiophen-2-ylpentanoate
CID 14256071
phenyl N-tert-butyl-N-(methylamino)carbamate
CID 174421673

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-carboxy-3,3-dimethylbutyl)sulfanylethylsulfanyl]-3,3-dimethylpentanoic acid;5-[2-(3,3-dimethyl-5-oxopentyl)sulfanylethylsulfanyl]-3,3-dimethylpentanal;methyl 5-[2-(5-methoxy-3,3-dimethyl-5-oxopentyl)sulfanylethylsulfanyl]-3,3-dimethylpentanoate;phenyl 5-[2-(3,3-dimethyl-5-oxo-5-phenoxypentyl)sulfanylethylsulfanyl]-3,3-dimethylpentanoate?
The IUPAC name of 5-[2-(4-carboxy-3,3-dimethylbutyl)sulfanylethylsulfanyl]-3,3-dimethylpentanoic acid;5-[2-(3,3-dimethyl-5-oxopentyl)sulfanylethylsulfanyl]-3,3-dimethylpentanal;methyl 5-[2-(5-methoxy-3,3-dimethyl-5-oxopentyl)sulfanylethylsulfanyl]-3,3-dimethylpentanoate;phenyl 5-[2-(3,3-dimethyl-5-oxo-5-phenoxypentyl)sulfanylethylsulfanyl]-3,3-dimethylpentanoate (CID 161425114) is 5-[2-(4-carboxy-3,3-dimethylbutyl)sulfanylethylsulfanyl]-3,3-dimethylpentanoic acid;5-[2-(3,3-dimethyl-5-oxopentyl)sulfanylethylsulfanyl]-3,3-dimethylpentanal;methyl 5-[2-(5-methoxy-3,3-dimethyl-5-oxopentyl)sulfanylethylsulfanyl]-3,3-dimethylpentanoate;phenyl 5-[2-(3,3-dimethyl-5-oxo-5-phenoxypentyl)sulfanylethylsulfanyl]-3,3-dimethylpentanoate.
What is the SMILES notation for 5-[2-(4-carboxy-3,3-dimethylbutyl)sulfanylethylsulfanyl]-3,3-dimethylpentanoic acid;5-[2-(3,3-dimethyl-5-oxopentyl)sulfanylethylsulfanyl]-3,3-dimethylpentanal;methyl 5-[2-(5-methoxy-3,3-dimethyl-5-oxopentyl)sulfanylethylsulfanyl]-3,3-dimethylpentanoate;phenyl 5-[2-(3,3-dimethyl-5-oxo-5-phenoxypentyl)sulfanylethylsulfanyl]-3,3-dimethylpentanoate?
The canonical SMILES for 5-[2-(4-carboxy-3,3-dimethylbutyl)sulfanylethylsulfanyl]-3,3-dimethylpentanoic acid;5-[2-(3,3-dimethyl-5-oxopentyl)sulfanylethylsulfanyl]-3,3-dimethylpentanal;methyl 5-[2-(5-methoxy-3,3-dimethyl-5-oxopentyl)sulfanylethylsulfanyl]-3,3-dimethylpentanoate;phenyl 5-[2-(3,3-dimethyl-5-oxo-5-phenoxypentyl)sulfanylethylsulfanyl]-3,3-dimethylpentanoate is CC(C)(CC=O)CCSCCSCCC(C)(C)CC=O.CC(C)(CCSCCSCCC(C)(C)CC(=O)O)CC(=O)O.CC(C)(CCSCCSCCC(C)(C)CC(=O)Oc1ccccc1)CC(=O)Oc1ccccc1.COC(=O)CC(C)(C)CCSCCSCCC(C)(C)CC(=O)OC.
What is the InChIKey of 5-[2-(4-carboxy-3,3-dimethylbutyl)sulfanylethylsulfanyl]-3,3-dimethylpentanoic acid;5-[2-(3,3-dimethyl-5-oxopentyl)sulfanylethylsulfanyl]-3,3-dimethylpentanal;methyl 5-[2-(5-methoxy-3,3-dimethyl-5-oxopentyl)sulfanylethylsulfanyl]-3,3-dimethylpentanoate;phenyl 5-[2-(3,3-dimethyl-5-oxo-5-phenoxypentyl)sulfanylethylsulfanyl]-3,3-dimethylpentanoate?
The InChIKey is VXGHJEBKPFPUQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38O4S2.C18H34O4S2.C16H30O4S2.C16H30O2S2/c1-27(2,21-25(29)31-23-11-7-5-8-12-23)15-17-33-19-20-34-18-16-28(3,4)22-26(30)32-24-13-9-6-10-14-24;1-17(2,13-15(19)21-5)7-9-23-11-12-24-10-8-18(3,4)14-16(20)22-6;1-15(2,11-13(17)18)5-7-21-9-10-22-8-6-16(3,4)12-14(19)20;1-15(2,5-9-17)7-11-19-13-14-20-12-8-16(3,4)6-10-18/h5-14H,15-22H2,1-4H3;7-14H2,1-6H3;5-12H2,1-4H3,(H,17,18)(H,19,20);9-10H,5-8,11-14H2,1-4H3.
What are the key properties of 5-[2-(4-carboxy-3,3-dimethylbutyl)sulfanylethylsulfanyl]-3,3-dimethylpentanoic acid;5-[2-(3,3-dimethyl-5-oxopentyl)sulfanylethylsulfanyl]-3,3-dimethylpentanal;methyl 5-[2-(5-methoxy-3,3-dimethyl-5-oxopentyl)sulfanylethylsulfanyl]-3,3-dimethylpentanoate;phenyl 5-[2-(3,3-dimethyl-5-oxo-5-phenoxypentyl)sulfanylethylsulfanyl]-3,3-dimethylpentanoate?
5-[2-(4-carboxy-3,3-dimethylbutyl)sulfanylethylsulfanyl]-3,3-dimethylpentanoic acid;5-[2-(3,3-dimethyl-5-oxopentyl)sulfanylethylsulfanyl]-3,3-dimethylpentanal;methyl 5-[2-(5-methoxy-3,3-dimethyl-5-oxopentyl)sulfanylethylsulfanyl]-3,3-dimethylpentanoate;phenyl 5-[2-(3,3-dimethyl-5-oxo-5-phenoxypentyl)sulfanylethylsulfanyl]-3,3-dimethylpentanoate has a molecular weight of 1550.44 g/mol, XLogP of 20.39, 54 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-carboxy-3,3-dimethylbutyl)sulfanylethylsulfanyl]-3,3-dimethylpentanoic acid;5-[2-(3,3-dimethyl-5-oxopentyl)sulfanylethylsulfanyl]-3,3-dimethylpentanal;methyl 5-[2-(5-methoxy-3,3-dimethyl-5-oxopentyl)sulfanylethylsulfanyl]-3,3-dimethylpentanoate;phenyl 5-[2-(3,3-dimethyl-5-oxo-5-phenoxypentyl)sulfanylethylsulfanyl]-3,3-dimethylpentanoate is sourced from PubChem (CID 161425114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).