7-(7-methoxy-6,6-dimethyl-7-oxoheptyl)sulfinyl-2,2,3-trimethylheptanoic acid

C20H38O5S — CID 150687006

IUPAC7-(7-methoxy-6,6-dimethyl-7-oxoheptyl)sulfinyl-2,2,3-trimethylheptanoic acid
SMILESCOC(=O)C(C)(C)CCCCCS(=O)CCCCC(C)C(C)(C)C(=O)O
InChIInChI=1S/C20H38O5S/c1-16(20(4,5)17(21)22)12-8-11-15-26(24)14-10-7-9-13-19(2,3)18(23)25-6/h16H,7-15H2,1-6H3,(H,21,22)
InChIKeyJJBPCPLBNSLGEC-UHFFFAOYSA-N
MW390.59 g/mol
LogP4.41
Rot. Bonds14

About 7-(7-methoxy-6,6-dimethyl-7-oxoheptyl)sulfinyl-2,2,3-trimethylheptanoic acid

7-(7-methoxy-6,6-dimethyl-7-oxoheptyl)sulfinyl-2,2,3-trimethylheptanoic acid (PubChem CID 150687006) has the molecular formula C20H38O5S and a molecular weight of 390.59 g/mol. Its IUPAC name is 7-(7-methoxy-6,6-dimethyl-7-oxoheptyl)sulfinyl-2,2,3-trimethylheptanoic acid.

Molecular Properties

Compound Name7-(7-methoxy-6,6-dimethyl-7-oxoheptyl)sulfinyl-2,2,3-trimethylheptanoic acid
PubChem CID150687006
Molecular FormulaC20H38O5S
Molecular Weight390.59 g/mol
Exact Mass390.24
IUPAC Name7-(7-methoxy-6,6-dimethyl-7-oxoheptyl)sulfinyl-2,2,3-trimethylheptanoic acid
SMILESCOC(=O)C(C)(C)CCCCCS(=O)CCCCC(C)C(C)(C)C(=O)O
InChIInChI=1S/C20H38O5S/c1-16(20(4,5)17(21)22)12-8-11-15-26(24)14-10-7-9-13-19(2,3)18(23)25-6/h16H,7-15H2,1-6H3,(H,21,22)
InChIKeyJJBPCPLBNSLGEC-UHFFFAOYSA-N
XLogP4.41
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.59
LogP ≤ 54.41
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-2,2,3-trimethylheptanoic acid with MolForge

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Related Compounds

7-(7-methoxy-6,6-dimethyl-7-oxoheptyl)sulfinyl-2,2-dimethylheptanoic acid
CID 18752762
dimethyl 7-hydroxy-2,2,12,12-tetramethyltridecanedioate
CID 59660139
methyl 2,2,3-trimethylhexadecanoate
CID 87793421
9-methoxy-8,8-dimethyl-9-oxononanoic acid
CID 156679792
dimethyl 2,2,3-trimethyldecanedioate
CID 146264674
azanium methyl 2,2-dimethyloctadecanoate
CID 22238515
methyl 14-acetyloxy-8-hydroxy-2,2,14-trimethylpentadecanoate
CID 58937928
methyl 2,2,3-trimethylheptanoate
CID 87200659
methyl 2,2-dimethyl-5-propan-2-yloxypentanoate
CID 59323556
dimethyl 2-decan-2-yl-2-methylpropanedioate
CID 139764919
2,2-bis(methoxycarbonyl)-12-methyltridecanedioic acid
CID 150914134
methyl 5-methoxy-2,2-dimethylpentanoate
CID 89066099

Frequently Asked Questions

What is the IUPAC name of 7-(7-methoxy-6,6-dimethyl-7-oxoheptyl)sulfinyl-2,2,3-trimethylheptanoic acid?
The IUPAC name of 7-(7-methoxy-6,6-dimethyl-7-oxoheptyl)sulfinyl-2,2,3-trimethylheptanoic acid (CID 150687006) is 7-(7-methoxy-6,6-dimethyl-7-oxoheptyl)sulfinyl-2,2,3-trimethylheptanoic acid.
What is the SMILES notation for 7-(7-methoxy-6,6-dimethyl-7-oxoheptyl)sulfinyl-2,2,3-trimethylheptanoic acid?
The canonical SMILES for 7-(7-methoxy-6,6-dimethyl-7-oxoheptyl)sulfinyl-2,2,3-trimethylheptanoic acid is COC(=O)C(C)(C)CCCCCS(=O)CCCCC(C)C(C)(C)C(=O)O.
What is the InChIKey of 7-(7-methoxy-6,6-dimethyl-7-oxoheptyl)sulfinyl-2,2,3-trimethylheptanoic acid?
The InChIKey is JJBPCPLBNSLGEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O5S/c1-16(20(4,5)17(21)22)12-8-11-15-26(24)14-10-7-9-13-19(2,3)18(23)25-6/h16H,7-15H2,1-6H3,(H,21,22).
What are the key properties of 7-(7-methoxy-6,6-dimethyl-7-oxoheptyl)sulfinyl-2,2,3-trimethylheptanoic acid?
7-(7-methoxy-6,6-dimethyl-7-oxoheptyl)sulfinyl-2,2,3-trimethylheptanoic acid has a molecular weight of 390.59 g/mol, XLogP of 4.41, 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-2,2,3-trimethylheptanoic acid is sourced from PubChem (CID 150687006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).