7-methoxy-4-methyl-7-oxo-4-phenylsulfanylheptanoic acid

C15H20O4S — CID 90393238

IUPAC7-methoxy-4-methyl-7-oxo-4-phenylsulfanylheptanoic acid
SMILESCOC(=O)CCC(C)(CCC(=O)O)Sc1ccccc1
InChIInChI=1S/C15H20O4S/c1-15(10-8-13(16)17,11-9-14(18)19-2)20-12-6-4-3-5-7-12/h3-7H,8-11H2,1-2H3,(H,16,17)
InChIKeySTZPZTMWPVWBHA-UHFFFAOYSA-N
MW296.39 g/mol
LogP3.36
Rot. Bonds8

About 7-methoxy-4-methyl-7-oxo-4-phenylsulfanylheptanoic acid

7-methoxy-4-methyl-7-oxo-4-phenylsulfanylheptanoic acid (PubChem CID 90393238) has the molecular formula C15H20O4S and a molecular weight of 296.39 g/mol. Its IUPAC name is 7-methoxy-4-methyl-7-oxo-4-phenylsulfanylheptanoic acid.

Molecular Properties

Compound Name7-methoxy-4-methyl-7-oxo-4-phenylsulfanylheptanoic acid
PubChem CID90393238
Molecular FormulaC15H20O4S
Molecular Weight296.39 g/mol
Exact Mass296.11
IUPAC Name7-methoxy-4-methyl-7-oxo-4-phenylsulfanylheptanoic acid
SMILESCOC(=O)CCC(C)(CCC(=O)O)Sc1ccccc1
InChIInChI=1S/C15H20O4S/c1-15(10-8-13(16)17,11-9-14(18)19-2)20-12-6-4-3-5-7-12/h3-7H,8-11H2,1-2H3,(H,16,17)
InChIKeySTZPZTMWPVWBHA-UHFFFAOYSA-N
XLogP3.36
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-4-phenylsulfanylnonanoic acid
CID 90393356
4-[[3-(3-methoxy-3-oxopropyl)sulfanylphenyl]carbamoylamino]-4-methylpentanoic acid
CID 122088062
methyl 4-benzyl-4,6,6-trimethylheptanoate
CID 134916317
methyl 4,4-diphenyl-4-silyloxybutanoate
CID 175160957
7-hydroxy-4,4-bis(phenylsulfanyl)heptanoic acid
CID 138548628
acetic acid;chlorobenzene;dimethyl butanedioate
CID 174884752
methyl 5-hydroxy-4-oxo-5,5-diphenylpentanoate
CID 11609089
7-(butylamino)-7-oxo-4,4-bis(phenylsulfanyl)heptanoic acid
CID 166768173
1-O-ethyl 7-O-methyl 4-benzyl-4-methylheptanedioate
CID 134916484
methyl 5-chloro-3,3-dimethyl-4-phenylsulfanylpentanoate
CID 101169646
2-phenylpropan-2-yl 3-oxobutanoate
CID 13319262
phenyl 4,4-dimethylpentanoate
CID 58459416

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-4-methyl-7-oxo-4-phenylsulfanylheptanoic acid?
The IUPAC name of 7-methoxy-4-methyl-7-oxo-4-phenylsulfanylheptanoic acid (CID 90393238) is 7-methoxy-4-methyl-7-oxo-4-phenylsulfanylheptanoic acid.
What is the SMILES notation for 7-methoxy-4-methyl-7-oxo-4-phenylsulfanylheptanoic acid?
The canonical SMILES for 7-methoxy-4-methyl-7-oxo-4-phenylsulfanylheptanoic acid is COC(=O)CCC(C)(CCC(=O)O)Sc1ccccc1.
What is the InChIKey of 7-methoxy-4-methyl-7-oxo-4-phenylsulfanylheptanoic acid?
The InChIKey is STZPZTMWPVWBHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4S/c1-15(10-8-13(16)17,11-9-14(18)19-2)20-12-6-4-3-5-7-12/h3-7H,8-11H2,1-2H3,(H,16,17).
What are the key properties of 7-methoxy-4-methyl-7-oxo-4-phenylsulfanylheptanoic acid?
7-methoxy-4-methyl-7-oxo-4-phenylsulfanylheptanoic acid has a molecular weight of 296.39 g/mol, XLogP of 3.36, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-4-methyl-7-oxo-4-phenylsulfanylheptanoic acid is sourced from PubChem (CID 90393238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).