5-[3-(5-methoxy-3,3-dimethyl-5-oxopentyl)sulfinylpropylsulfinyl]-3,3-dimethylpentanoic acid

C18H34O6S2 — CID 18752654

IUPAC5-[3-(5-methoxy-3,3-dimethyl-5-oxopentyl)sulfinylpropylsulfinyl]-3,3-dimethylpentanoic acid
SMILESCOC(=O)CC(C)(C)CCS(=O)CCCS(=O)CCC(C)(C)CC(=O)O
InChIInChI=1S/C18H34O6S2/c1-17(2,13-15(19)20)7-11-25(22)9-6-10-26(23)12-8-18(3,4)14-16(21)24-5/h6-14H2,1-5H3,(H,19,20)
InChIKeyUPEXIHOQRMUVGV-UHFFFAOYSA-N
MW410.60 g/mol
LogP2.74
Rot. Bonds14

About 5-[3-(5-methoxy-3,3-dimethyl-5-oxopentyl)sulfinylpropylsulfinyl]-3,3-dimethylpentanoic acid

5-[3-(5-methoxy-3,3-dimethyl-5-oxopentyl)sulfinylpropylsulfinyl]-3,3-dimethylpentanoic acid (PubChem CID 18752654) has the molecular formula C18H34O6S2 and a molecular weight of 410.60 g/mol. Its IUPAC name is 5-[3-(5-methoxy-3,3-dimethyl-5-oxopentyl)sulfinylpropylsulfinyl]-3,3-dimethylpentanoic acid.

Molecular Properties

Compound Name5-[3-(5-methoxy-3,3-dimethyl-5-oxopentyl)sulfinylpropylsulfinyl]-3,3-dimethylpentanoic acid
PubChem CID18752654
Molecular FormulaC18H34O6S2
Molecular Weight410.60 g/mol
Exact Mass410.18
IUPAC Name5-[3-(5-methoxy-3,3-dimethyl-5-oxopentyl)sulfinylpropylsulfinyl]-3,3-dimethylpentanoic acid
SMILESCOC(=O)CC(C)(C)CCS(=O)CCCS(=O)CCC(C)(C)CC(=O)O
InChIInChI=1S/C18H34O6S2/c1-17(2,13-15(19)20)7-11-25(22)9-6-10-26(23)12-8-18(3,4)14-16(21)24-5/h6-14H2,1-5H3,(H,19,20)
InChIKeyUPEXIHOQRMUVGV-UHFFFAOYSA-N
XLogP2.74
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.60
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[3-(5-methoxy-3,3-dimethyl-5-oxopentyl)sulfinylpropylsulfinyl]-3,3-dimethylpentanoic acid with MolForge

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Related Compounds

4-[3-(4-hydroxy-3,3-dimethylbutyl)sulfinylpropylsulfinyl]-2,2-dimethylbutan-1-ol
CID 10132076
dimethyl 3,3-dimethylhexanedioate;3,3-dimethylhexanedioic acid;methane;methanol;sulfuric acid
CID 158251167
methyl 5-methoxy-3,3-dimethylpentanoate
CID 153309889
methyl 6-(6-methoxy-4,4-dimethyl-6-oxohexyl)sulfanyl-3,3-dimethylhexanoate
CID 20558319
methyl 7-chloro-3,3-dimethylheptanoate
CID 154144868
methyl 3,3-dimethylhenicosanoate
CID 575395
3-[4-(4-methoxy-2-methyl-4-oxobutan-2-yl)sulfanyl-4-oxobutanoyl]sulfanyl-3-methylbutanoic acid
CID 134570072
methyl 7-[3-(7-methoxy-5,5-dimethyl-7-oxoheptoxy)propoxy]-3,3-dimethylheptanoate
CID 21303575
7-methoxy-3,3-dimethylheptanoic acid
CID 104650863
2-(7-methoxy-5,5-dimethyl-7-oxoheptyl)propanedioate
CID 21401700
methyl 3,3-dimethylpentanoate
CID 3757207
7-(7-methoxy-6,6-dimethyl-7-oxoheptyl)sulfinyl-2,2-dimethylheptanoic acid
CID 18752762

Frequently Asked Questions

What is the IUPAC name of 5-[3-(5-methoxy-3,3-dimethyl-5-oxopentyl)sulfinylpropylsulfinyl]-3,3-dimethylpentanoic acid?
The IUPAC name of 5-[3-(5-methoxy-3,3-dimethyl-5-oxopentyl)sulfinylpropylsulfinyl]-3,3-dimethylpentanoic acid (CID 18752654) is 5-[3-(5-methoxy-3,3-dimethyl-5-oxopentyl)sulfinylpropylsulfinyl]-3,3-dimethylpentanoic acid.
What is the SMILES notation for 5-[3-(5-methoxy-3,3-dimethyl-5-oxopentyl)sulfinylpropylsulfinyl]-3,3-dimethylpentanoic acid?
The canonical SMILES for 5-[3-(5-methoxy-3,3-dimethyl-5-oxopentyl)sulfinylpropylsulfinyl]-3,3-dimethylpentanoic acid is COC(=O)CC(C)(C)CCS(=O)CCCS(=O)CCC(C)(C)CC(=O)O.
What is the InChIKey of 5-[3-(5-methoxy-3,3-dimethyl-5-oxopentyl)sulfinylpropylsulfinyl]-3,3-dimethylpentanoic acid?
The InChIKey is UPEXIHOQRMUVGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O6S2/c1-17(2,13-15(19)20)7-11-25(22)9-6-10-26(23)12-8-18(3,4)14-16(21)24-5/h6-14H2,1-5H3,(H,19,20).
What are the key properties of 5-[3-(5-methoxy-3,3-dimethyl-5-oxopentyl)sulfinylpropylsulfinyl]-3,3-dimethylpentanoic acid?
5-[3-(5-methoxy-3,3-dimethyl-5-oxopentyl)sulfinylpropylsulfinyl]-3,3-dimethylpentanoic acid has a molecular weight of 410.60 g/mol, XLogP of 2.74, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(5-methoxy-3,3-dimethyl-5-oxopentyl)sulfinylpropylsulfinyl]-3,3-dimethylpentanoic acid is sourced from PubChem (CID 18752654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).