7-(7-methoxy-6,6-dimethyl-7-oxoheptyl)sulfinyl-2,2-dimethylheptanoic acid

C19H36O5S — CID 18752762

IUPAC7-(7-methoxy-6,6-dimethyl-7-oxoheptyl)sulfinyl-2,2-dimethylheptanoic acid
SMILESCOC(=O)C(C)(C)CCCCCS(=O)CCCCCC(C)(C)C(=O)O
InChIInChI=1S/C19H36O5S/c1-18(2,16(20)21)12-8-6-10-14-25(23)15-11-7-9-13-19(3,4)17(22)24-5/h6-15H2,1-5H3,(H,20,21)
InChIKeyIOHWQPQBXRYLKR-UHFFFAOYSA-N
MW376.56 g/mol
LogP4.17
Rot. Bonds14

About 7-(7-methoxy-6,6-dimethyl-7-oxoheptyl)sulfinyl-2,2-dimethylheptanoic acid

7-(7-methoxy-6,6-dimethyl-7-oxoheptyl)sulfinyl-2,2-dimethylheptanoic acid (PubChem CID 18752762) has the molecular formula C19H36O5S and a molecular weight of 376.56 g/mol. Its IUPAC name is 7-(7-methoxy-6,6-dimethyl-7-oxoheptyl)sulfinyl-2,2-dimethylheptanoic acid.

Molecular Properties

Compound Name7-(7-methoxy-6,6-dimethyl-7-oxoheptyl)sulfinyl-2,2-dimethylheptanoic acid
PubChem CID18752762
Molecular FormulaC19H36O5S
Molecular Weight376.56 g/mol
Exact Mass376.23
IUPAC Name7-(7-methoxy-6,6-dimethyl-7-oxoheptyl)sulfinyl-2,2-dimethylheptanoic acid
SMILESCOC(=O)C(C)(C)CCCCCS(=O)CCCCCC(C)(C)C(=O)O
InChIInChI=1S/C19H36O5S/c1-18(2,16(20)21)12-8-6-10-14-25(23)15-11-7-9-13-19(3,4)17(22)24-5/h6-15H2,1-5H3,(H,20,21)
InChIKeyIOHWQPQBXRYLKR-UHFFFAOYSA-N
XLogP4.17
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.56
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 7-(7-methoxy-6,6-dimethyl-7-oxoheptyl)sulfinyl-2,2-dimethylheptanoic acid with MolForge

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Related Compounds

7-(7-methoxy-6,6-dimethyl-7-oxoheptyl)sulfinyl-2,2,3-trimethylheptanoic acid
CID 150687006
9-methoxy-8,8-dimethyl-9-oxononanoic acid
CID 156679792
azanium methyl 2,2-dimethyloctadecanoate
CID 22238515
methyl 5-methoxy-2,2-dimethylpentanoate
CID 89066099
benzyl 6-[3-(4,4-dimethyl-5-oxo-5-phenylmethoxypentyl)sulfinylpropylsulfinyl]-2,2-dimethylhexanoate
CID 70011942
dimethyl 7-hydroxy-2,2,12,12-tetramethyltridecanedioate
CID 59660139
2,2-dimethyldocosanoic acid
CID 23471202
18-hydroxy-2,2-dimethyloctadecanoic acid
CID 12988628
dimethyl 2,2-dimethylhexanedioate
CID 28400
3-(6,6-dimethylheptylsulfinyl)propanoic acid
CID 54117149
2,2-dimethyloctanedioic acid
CID 21225473
3-hydroxy-2,2-dimethylpropanoic acid;methyl 3-hydroxy-2,2-dimethylpropanoate
CID 159359764

Frequently Asked Questions

What is the IUPAC name of 7-(7-methoxy-6,6-dimethyl-7-oxoheptyl)sulfinyl-2,2-dimethylheptanoic acid?
The IUPAC name of 7-(7-methoxy-6,6-dimethyl-7-oxoheptyl)sulfinyl-2,2-dimethylheptanoic acid (CID 18752762) is 7-(7-methoxy-6,6-dimethyl-7-oxoheptyl)sulfinyl-2,2-dimethylheptanoic acid.
What is the SMILES notation for 7-(7-methoxy-6,6-dimethyl-7-oxoheptyl)sulfinyl-2,2-dimethylheptanoic acid?
The canonical SMILES for 7-(7-methoxy-6,6-dimethyl-7-oxoheptyl)sulfinyl-2,2-dimethylheptanoic acid is COC(=O)C(C)(C)CCCCCS(=O)CCCCCC(C)(C)C(=O)O.
What is the InChIKey of 7-(7-methoxy-6,6-dimethyl-7-oxoheptyl)sulfinyl-2,2-dimethylheptanoic acid?
The InChIKey is IOHWQPQBXRYLKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O5S/c1-18(2,16(20)21)12-8-6-10-14-25(23)15-11-7-9-13-19(3,4)17(22)24-5/h6-15H2,1-5H3,(H,20,21).
What are the key properties of 7-(7-methoxy-6,6-dimethyl-7-oxoheptyl)sulfinyl-2,2-dimethylheptanoic acid?
7-(7-methoxy-6,6-dimethyl-7-oxoheptyl)sulfinyl-2,2-dimethylheptanoic acid has a molecular weight of 376.56 g/mol, XLogP of 4.17, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(7-methoxy-6,6-dimethyl-7-oxoheptyl)sulfinyl-2,2-dimethylheptanoic acid is sourced from PubChem (CID 18752762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).